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Journal articles on the topic 'Vacancy Engineering'

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Published: 6 September 2023

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1

Huang, Yanmei, Yu Yu, Yifu Yu, and Bin Zhang. "Oxygen Vacancy Engineering in Photocatalysis." Solar RRL 4, no. 8 (March 31, 2020): 2000037. http://dx.doi.org/10.1002/solr.202000037.

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2

Wang, Biao, Jiawen Liu, Shan Yao, Fangyan Liu, Yuekun Li, Jiaqing He, Zhang Lin, Feng Huang, Chuan Liu, and Mengye Wang. "Vacancy engineering in nanostructured semiconductors for enhancing photocatalysis." Journal of Materials Chemistry A 9, no. 32 (2021): 17143–72. http://dx.doi.org/10.1039/d1ta03895h.

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3

Pan, Rongjian, Aitao Tang, Jiantao Qin, Tianyuan Xin, Xiaoyong Wu, Bang Wen, and Lu Wu. "Trapping Capability of Small Vacancy Clusters in the α-Zr Doped with Alloying Elements: A First-Principles Study." Crystals 12, no. 7 (July 18, 2022): 997. http://dx.doi.org/10.3390/cryst12070997.

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Zirconium alloys are subjected to a fast neutron flux in nuclear reactors, inducing the creation of a large number of point defects, both vacancy and self-interstitial. These point defects then diffuse and can be trapped by their different sinks or can cluster to form larger defects, such as vacancy and interstitial clusters. In this work, the trapping capability of small-vacancy clusters (two/three vacancies, V2/V3) in the α-Zr doped with alloying elements (Sn, Fe, Cr, and Nb) has been investigated by first-principle calculations. Calculation results show that for the supercells of α-Zr containing 142-zirconium atoms with the two-vacancy cluster, alloying elements of Sn and Nb in the second vacant site (V2) and Cr in the first vacant site (V1) are more easily trapped by two vacancies, respectively. However, the two sites are both captured more easily by two vacancies for Fe in the supercells of α-Zr containing 142-zirconium atoms inside due to the similar value of the Fermi level. For the supercells of α-Zr containing 141-zirconium atoms with the three-vacancy cluster, the alloying element of Sn in the third vacant site (V’3), Fe in the first vacant site (V’1), and Cr and Nb in the second vacant site (V’2) are more easily trapped by three vacancies, respectively.
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4

Lee, Seonjeong, Han Ju Lee, Yena Ji, Sung Mook Choi, Keun Hyung Lee, and Kihyon Hong. "Vacancy engineering of a solution processed CuI semiconductor: tuning the electrical properties of inorganic P-channel thin-film transistors." Journal of Materials Chemistry C 8, no. 28 (2020): 9608–14. http://dx.doi.org/10.1039/d0tc02005b.

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5

Li, Tong, Qi Wang, and Zhou Wang. "Oxygen Vacancy Injection on (111) CeO2 Nanocrystal Facets for Efficient H2O2 Detection." Biosensors 12, no. 8 (August 3, 2022): 592. http://dx.doi.org/10.3390/bios12080592.

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Facet and defect engineering have achieved great success in improving the catalytic performance of CeO2, but the inconsistent reports on the synergistic effect of facet and oxygen vacancy and the lack of investigation on the heavily doped oxygen vacancy keeps it an attractive subject. Inspired by this, CeO2 nanocrystals with selectively exposed crystalline facets (octahedron, cube, sphere, rod) and abundant oxygen vacancies have been synthesized to investigate the synergistic effect of facet and heavily doped oxygen vacancy. The contrasting electrochemical behavior displayed by diverse reduced CeO2 nanocrystals verifies that oxygen vacancy acts distinctly on different facets. The thermodynamically most stable CeO2 octahedron enclosed by heavily doped (111) facets surprisingly exhibited the optimum non-enzymatic H2O2 sensing performance, with a high sensitivity (128.83 µA mM−1 cm−2), a broad linear range (20 µM~13.61 mM), and a low detection limit (1.63 µM). Meanwhile, the sensor presented satisfying selectivity, repeatability, stability, as well as its feasibility in medical disinfectants. Furthermore, the synergistic effect of facet and oxygen vacancy was clarified by the inclined distribution states of oxygen vacancy and the electronic transmission property. This work enlightens prospective research on the synergistic effect of alternative crystal surface engineering strategies.
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6

Shoemaker, J. R., R. T. Lutton, D. Wesley, W. R. Wharton, M. L. Oehrli, M. S. Herte, M. J. Sabochick, and N. Q. Lam. "Point defect study of CuTi and CuTi2." Journal of Materials Research 6, no. 3 (March 1991): 473–82. http://dx.doi.org/10.1557/jmr.1991.0473.

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The energies and configurations of interstitials and vacancies in the ordered compounds CuTi and CuTi2 were determined using atomistic simulation with realistic embedded-atom potentials. The formation energy of an antisite pair was found to be 0.385 and 0.460 eV in CuTi and CuTi2, respectively. In both compounds, the creation of a vacancy by the removal of either a Cu or Ti atom resulted in a vacant Cu site, with an adjacent antisite defect in the case of the Ti vacancy. The vacant Cu site in CuTi was found to be very mobile within two adjacent (001) Cu planes, with a migration energy of 0.19 eV, giving rise to two-dimensional migration. The vacancy migration energy across (001) Ti planes, however, was 1.32 eV, which could be lowered to 0.75 or 0.60 eV if one or two Cu antisite defects were initially present in these planes. In CuTi2, the vacancy migration energy of 0.92 eV along the (001) Cu plane was significantly higher than in CuTi. The effective vacancy formation energies were calculated to be 1.09 eV and 0.90 eV in CuTi and CuTi2, respectively. Interstitials created by inserting either a Cu or Ti atom had complicated configurations in which a Cu 〈111〉 split interstitial was surrounded by two or three Ti antisite defects. The interstitial formation energy was estimated to be 1.7 eV in CuTi and 1.9 eV in CuTi2.
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7

Gwilliam, R., N. E. B. Cowern, B. Colombeau, B. Sealy, and A. J. Smith. "Vacancy engineering for ultra-shallow junction formation." Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 261, no. 1-2 (August 2007): 600–603. http://dx.doi.org/10.1016/j.nimb.2007.04.048.

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8

Yamashita, Shohei, and Kazumasa Takami. "Autonomous, Distributed Parking Lot Vacancy Management Using Intervehicle Communication." International Journal of Vehicular Technology 2014 (July 21, 2014): 1–9. http://dx.doi.org/10.1155/2014/647487.

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We have developed a method of managing vacancy information of a large parking lot in a distributed manner using only intervehicle communication. A group of parking spaces is defined as a cluster. Vacancy information of a cluster is managed by a vehicle in it. This vehicle is called a cluster head. The proposed method generates a communication path topology between cluster heads. The topology is a tree structure with the cluster head of the cluster nearest to the parking lot entrance as the root node. Cluster heads are ranked in order of the number of vacant spaces and the distance to the shop entrance. The vehicle entering the parking lot collects vacancy information of clusters. This information is transmitted along the tree structure from the lowest ranking cluster head. We have developed a simulation model for a parking lot that can accommodate nearly 1,000 vehicles and used it to evaluate the proposed method. We have confirmed that the proposed method generates less communication traffic and enables the vehicle entering a parking lot to collect vacancy information about the area near the shop entrance with a higher probability and in a shorter time.
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9

Gebauer, Ralph. "Oxygen Vacancies in Zirconia and Their Migration: The Role of Hubbard-U Parameters in Density Functional Theory." Crystals 13, no. 4 (March 28, 2023): 574. http://dx.doi.org/10.3390/cryst13040574.

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Cubic zirconia (c-ZrO2) is studied using Density Functional Theory with Hubbard-U corrections (DFT+U). It is shown that the determination of the U-parameters from first principles leads to values for U(Zr-4d) and U(O-2p) which are very different from standard choices. The calculated band gap with these values for U closely matches the experimental gap. Oxygen vacancies are studied using this approach, and it is found that it is possible to closely reproduce the vacancy migration energies calculated with a hybrid functional. The oxygen vacancy is associated with two excess electrons which localize in the vacancy’s cavity. In the presence of these excess electrons, the barrier for vacancy migration is very high. If instead, a charged vacancy VO2+ is considered, its mobility increases considerably—an effect that is attributed to the absence of space charges localized in the cavity.
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10

ROUHI, A. MAUREEN. "NO VACANCY." Chemical & Engineering News Archive 80, no. 7 (February 18, 2002): 84–85. http://dx.doi.org/10.1021/cen-v080n007.p084.

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11

Yang, Bian, Jihong Bian, Lei Wang, Jianwei Wang, Yaping Du, Zhiguang Wang, Chao Wu, and Yaodong Yang. "Enhanced photocatalytic activity of perovskite NaNbO3 by oxygen vacancy engineering." Physical Chemistry Chemical Physics 21, no. 22 (2019): 11697–704. http://dx.doi.org/10.1039/c9cp01763a.

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12

Li, Jie, Kaige Huang, Yanbin Huang, Yumin Ye, Marcin Ziółek, Zhijie Wang, Shizhong Yue, et al. "State-of-the-art advances in vacancy defect engineering of graphitic carbon nitride for solar water splitting." Journal of Semiconductors 44, no. 8 (August 1, 2023): 081701. http://dx.doi.org/10.1088/1674-4926/44/8/081701.

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Abstract Developing low-cost, efficient, and stable photocatalysts is one of the most promising methods for large-scale solar water splitting. As a metal-free semiconductor material with suitable band gap, graphitic carbon nitride (g-C3N4) has attracted attention in the field of photocatalysis, which is mainly attributed to its fascinating physicochemical and photoelectronic properties. However, several inherent limitations and shortcomings—involving high recombination rate of photocarriers, insufficient reaction kinetics, and optical absorption—impede the practical applicability of g-C3N4. As an effective strategy, vacancy defect engineering has been widely used for breaking through the current limitations, considering its ability to optimize the electronic structure and surface morphology of g-C3N4 to obtain the desired photocatalytic activity. This review summarizes the recent progress of vacancy defect engineered g-C3N4 for solar water splitting. The fundamentals of solar water splitting with g-C3N4 are discussed first. We then focus on the fabrication strategies and effect of vacancy generated in g-C3N4. The advances of vacancy-modified g-C3N4 photocatalysts toward solar water splitting are discussed next. Finally, the current challenges and future opportunities of vacancy-modified g-C3N4 are summarized. This review aims to provide a theoretical basis and guidance for future research on the design and development of highly efficient defective g-C3N4.
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13

Jia, Tiekun, Chenxi Sun, Nianfeng Shi, Dongsheng Yu, Fei Long, Ji Hu, Jilin Wang, et al. "Efficient Oxygen Vacancy Defect Engineering for Enhancing Visible-Light Photocatalytic Performance over SnO2−x Ultrafine Nanocrystals." Nanomaterials 12, no. 19 (September 25, 2022): 3342. http://dx.doi.org/10.3390/nano12193342.

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Regardless of its good electron-transfer ability and chemical stability, pure Zn2SnO4 (ZSO) still has intrinsic deficiencies of a narrow spectral response region, poor absorption ability, and high photo-activated carrier recombination rate. Aiming to overcome the deficiencies above-mentioned, we designed a facile hydrothermal route for etching ZSO nanoparticles in a dilute acetic acid solution, through which efficient oxygen vacancy defect engineering was accomplished and SnO2−x nanocrystals were obtained with an ultrafine particle size. In comparison with the untreated ZSO nanoparticles, the specific surface area of SnO2−x nanocrystals was substantially enlarged, subsequently leading to the notable augmentation of active sites for the photo-degradation reaction. Aside from the above, it is worth noting that SnO2−x nanocrystals were endowed with a broad spectral response, enhancing light absorption capacity and the photo-activated carrier transfer rate with the aid of oxygen vacancy defect engineering. Accordingly, SnO2−x nanocrystals exhibited significantly enhanced photoactivity toward the degradation of the organic dye rhodamine B (RhB), which could be imputed to the synergistic effect of increasing active sites, intensified visible-light harvesting, and the separation rate of the photo-activated charge carrier caused by the oxygen vacancy defect engineering. In addition, these findings will inspire us to open up a novel pathway to design and prepare oxide compound photocatalysts modified by oxygen vacancy defects in pursuing excellent visible-light photoactivity.
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14

Feng, Haifeng, Zhongfei Xu, Long Ren, Chen Liu, Jincheng Zhuang, Zhenpeng Hu, Xun Xu, et al. "Activating Titania for Efficient Electrocatalysis by Vacancy Engineering." ACS Catalysis 8, no. 5 (April 11, 2018): 4288–93. http://dx.doi.org/10.1021/acscatal.8b00719.

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15

Wen, Yan Ni. "Atomic Diffusion in the (001) Surface of Cu3Ag Ordered Alloy." Advanced Materials Research 680 (April 2013): 3–7. http://dx.doi.org/10.4028/www.scientific.net/amr.680.3.

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Both the formation and migration energies of a single vacancy migrating intra- and inter-layer of the CuAg-terminated (001) surface or Cu-terminated (001) surface for Cu3Ag ordered alloy have been calculated by using the modified analytical embedded-atom method (MAEAM) with the molecular dynamics (MD) method. The surface effects on the vacancy formation and migration are all down to 6L for the CuAg-terminated (001) surface, but is respectively down to 5L and 6L for the Cu-terminated (001) surface. The vacancy energetically formed in the 1L. There is a vacancy aggregation tendency in the 1L as well as in the bulk the Cu vacancy is easier to be formed than the Ag vacancy.
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16

Dong, Jinfeng, Fu-Hua Sun, Huaichao Tang, Jun Pei, Hua-Lu Zhuang, Hai-Hua Hu, Bo-Ping Zhang, Yu Pan, and Jing-Feng Li. "Medium-temperature thermoelectric GeTe: vacancy suppression and band structure engineering leading to high performance." Energy & Environmental Science 12, no. 4 (2019): 1396–403. http://dx.doi.org/10.1039/c9ee00317g.

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17

Yang, Heng Quan, Xiao Yang Wang, Hong Wu, Bin Zhang, Dan Dan Xie, Yong Jin Chen, Xu Lu, Xiao Dong Han, Lei Miao, and Xiao Yuan Zhou. "Sn vacancy engineering for enhancing the thermoelectric performance of two-dimensional SnS." Journal of Materials Chemistry C 7, no. 11 (2019): 3351–59. http://dx.doi.org/10.1039/c8tc05711g.

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18

Wang, Yun Fei, Yun Kai Li, and Ming Xia. "Valence Electron Structures Analysis on Relationship of Cu Physical or Mechanical Properties and Vacancy." Advanced Materials Research 750-752 (August 2013): 776–81. http://dx.doi.org/10.4028/www.scientific.net/amr.750-752.776.

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For the purpose of studying vacancy effect on physics and mechanics property, authors advance a method of calculating mono-vacancy cell valence construction, and get 5 phase construction factors nAF andα on electron layer. It indicates that vacancy increase electrical resistivity and intensity, and decrease plasticity, which are consistent with experiments. The paper open out the relation between vacancy and physics and mechanics property on electron layer.
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19

Tan, X. J., H. Z. Shao, J. He, G. Q. Liu, J. T. Xu, J. Jiang, and H. C. Jiang. "Band engineering and improved thermoelectric performance in M-doped SnTe (M = Mg, Mn, Cd, and Hg)." Physical Chemistry Chemical Physics 18, no. 10 (2016): 7141–47. http://dx.doi.org/10.1039/c5cp07620j.

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20

Sun, Shi Yang, Ping Ping Xu, Xue Jie Liu, and Xin Tan. "First-Principles Calculation of the Vacancy Formation Energy in VC." Advanced Materials Research 887-888 (February 2014): 966–69. http://dx.doi.org/10.4028/www.scientific.net/amr.887-888.966.

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The ab inttio density functional theory had been used to calculate the vacancy formation energy of C in the vanadium carbide, to reveal the effects of super-cell size and parameters k points. It turned out that,the calculation model of C vacancy formation energy in VC should be contain 64 atoms, while the K grid meshed 5x5x5 above using the Monkhorst-Pack method. And due to the vacancy formation energy of C 6.76eV, the high vacancy concentration of VC could be caused by simple thermal vibration. These researches not only had a certain value to know VC properties, but also had great significance to rediscover the forming of vacancy.
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21

Chen, Pengfei, Yiao Huang, Zuhao Shi, Xingzhu Chen, and Neng Li. "Improving the Catalytic CO2 Reduction on Cs2AgBiBr6 by Halide Defect Engineering: A DFT Study." Materials 14, no. 10 (May 11, 2021): 2469. http://dx.doi.org/10.3390/ma14102469.

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Pb-free double halide perovskites have drawn immense attention in the potential photocatalytic application, due to the regulatable bandgap energy and nontoxicity. Herein, we first present a study for CO2 conversion on Pb-free halide perovskite Cs2AgBiBr6 under state-of-the-art first-principles calculation with dispersion correction. Compared with the previous CsPbBr3, the cell parameter of Cs2AgBiBr6 underwent only a small decrease of 3.69%. By investigating the adsorption of CO, CO2, NO, NO2, and catalytic reduction of CO2, we found Cs2AgBiBr6 exhibits modest adsorption ability and unsatisfied potential determining step energy of 2.68 eV in catalysis. We adopted defect engineering (Cl doping, I doping and Br-vacancy) to regulate the adsorption and CO2 reduction behavior. It is found that CO2 molecule can be chemically and preferably adsorbed on Br-vacancy doped Cs2AgBiBr6 with a negative adsorption energy of −1.16 eV. Studying the CO2 reduction paths on pure and defect modified Cs2AgBiBr6, Br-vacancy is proved to play a critical role in decreasing the potential determining step energy to 1.25 eV. Finally, we probe into the electronic properties and demonstrate Br-vacancy will not obviously promote the process of catalysis deactivation, as there is no formation of deep-level electronic states acting as carrier recombination center. Our findings reveal the process of gas adsorption and CO2 reduction on novel Pb-free Cs2AgBiBr6, and propose a potential strategy to improve the efficiency of catalytic CO2 conversion towards practical implementation.
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22

Chu, Chun-Hsiao. "Optimal Fare, Vacancy Rate, and Subsidies under Log-Linear Demand with the Consideration of Externalities for a Cruising Taxi Market." Mathematical Problems in Engineering 2017 (2017): 1–11. http://dx.doi.org/10.1155/2017/5192968.

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Externality is an important issue for formulating the regulation policy of a taxi market. However, this issue is rarely taken into account in the current policy-making process, and it has not been adequately explored in prior research. This study extends the model proposed by Chang and Chu in 2009 with the aim of exploring the effect of externality on the optimization of the regulation policy of a cruising taxi market. A closed-form solution for optimizing the fare, vacancy rate, and subsidy of the market is derived. The results show that when the externality of taxi trips is taken into consideration, the optimal vacancy rate should be lower and the subsidy should be higher than they are under current conditions where externality is not considered. The results of the sensitivity analysis on the occupied and vacant distance indicate that the relation of the vacant distance to the marginal external cost is more sensitive than the occupied distance. The result of the sensitivity analysis on the subsidy shows the existence of a negative relationship between the marginal external cost and the optimal subsidy.
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23

Xiong, Shi Yun, Wei Hong Qi, Bai Yun Huang, and Ming Pu Wang. "Size and Dimension Dependent Vacancy Formation Energy of Nanosolids." Advanced Materials Research 268-270 (July 2011): 930–33. http://dx.doi.org/10.4028/www.scientific.net/amr.268-270.930.

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A model for size dependent vacancy formation energy of nanosolids (nanoparticles, nanowires and nanofilms) has been developed by the consideration of their surface free energy. It is found that the vacancy formation energy of nanosolids decreases with the decrease of size. The relative variation of vacancy formation energy of nanoparticles, nanowires and nanofilms to bulk value at specified size follows 3:2:1. Furthermore, vacancy formation energy of nanosolids changes linearly with the reciprocal of size. The present results agree well with the predictions of BOLS and ECN theory.
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24

Kumar, Jeevesh, Adil Meersha, Harsha B. Variar, Abhishek Mishra, and Mayank Shrivastava. "Carbon Vacancy Assisted Contact Resistance Engineering in Graphene FETs." IEEE Transactions on Electron Devices 69, no. 4 (April 2022): 2066–73. http://dx.doi.org/10.1109/ted.2022.3151033.

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25

Kilpeläinen, S., K. Kuitunen, F. Tuomisto, J. Slotte, E. Bruno, S. Mirabella, and F. Priolo. "Vacancy engineering by He induced nanovoids in crystalline Si." Semiconductor Science and Technology 24, no. 1 (December 5, 2008): 015005. http://dx.doi.org/10.1088/0268-1242/24/1/015005.

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26

Zhu, Yue, and Guihua Yu. "Engineering Surface Vacancy to Stabilize High-Voltage Battery Cathodes." Chem 4, no. 7 (July 2018): 1486–87. http://dx.doi.org/10.1016/j.chempr.2018.06.012.

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27

Ren, Jie, Chunxiao Zhang, Jin Li, Zhixin Guo, Huaping Xiao, and Jianxin Zhong. "Strain engineering of magnetic state in vacancy-doped phosphorene." Physics Letters A 380, no. 40 (September 2016): 3270–77. http://dx.doi.org/10.1016/j.physleta.2016.07.055.

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28

Wang, Qi, Shan Zhang, Hanna He, Chunlin Xie, Yougen Tang, Chuanxin He, Minhua Shao, and Haiyan Wang. "Oxygen Vacancy Engineering in Titanium Dioxide for Sodium Storage." Chemistry – An Asian Journal 16, no. 1 (November 23, 2020): 3–19. http://dx.doi.org/10.1002/asia.202001172.

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29

Guo, Hong, and Jing Wang. "Effect of Vacancy Defects on the Vibration Frequency of Graphene Nanoribbons." Nanomaterials 12, no. 5 (February 24, 2022): 764. http://dx.doi.org/10.3390/nano12050764.

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Graphene is a type of two-dimensional material with special properties and complex mechanical behavior. In the process of growth or processing, graphene inevitably has various defects, which greatly influence the mechanical properties of graphene. In this paper, the mechanical properties of ideal monolayer graphene nanoribbons and monolayer graphene nanoribbons with vacancy defects were simulated using the molecular dynamics method. The effect of different defect concentrations and defect positions on the vibration frequency of nanoribbons was investigated, respectively. The results show that the vacancy defect decreases the vibration frequency of the graphene nanoribbon. The vacancy concentration and vacancy position have a certain effect on the vibration frequency of graphene nanoribbons. The vibration frequency not only decreases significantly with the increase of nanoribbon length but also with the increase of vacancy concentration. As the vacancy concentration is constant, the vacancy position has a certain effect on the vibration frequency of graphene nanoribbons. For nanoribbons with similar dispersed vacancy, the trend of vibration frequency variation is similar.
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Gao, Qin, Wei Luo, Xueying Ma, Zemian Ma, Sijun Li, Fenglin Gou, Wei Shen, Yimin Jiang, Rongxing He, and Ming Li. "Electronic modulation and vacancy engineering of Ni9S8 to synergistically boost efficient water splitting: Active vacancy-metal pairs." Applied Catalysis B: Environmental 310 (August 2022): 121356. http://dx.doi.org/10.1016/j.apcatb.2022.121356.

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31

Xu, Xiao, Xing Ding, Xianglong Yang, Pei Wang, Shu Li, Zhexue Lu, and Hao Chen. "Oxygen vacancy boosted photocatalytic decomposition of ciprofloxacin over Bi2MoO6: Oxygen vacancy engineering, biotoxicity evaluation and mechanism study." Journal of Hazardous Materials 364 (February 2019): 691–99. http://dx.doi.org/10.1016/j.jhazmat.2018.10.063.

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32

Paredes, J. I., P. Solís-Fernández, A. Martínez-Alonso, and J. M. D. Tascón. "Atomic Vacancy Engineering of Graphitic Surfaces: Controlling the Generation and Harnessing the Migration of the Single Vacancy." Journal of Physical Chemistry C 113, no. 23 (May 13, 2009): 10249–55. http://dx.doi.org/10.1021/jp901578c.

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33

Wang, Songcan, Xin Wang, Boyan Liu, Zhaochen Guo, Kostya (Ken) Ostrikov, Lianzhou Wang, and Wei Huang. "Vacancy defect engineering of BiVO4 photoanodes for photoelectrochemical water splitting." Nanoscale 13, no. 43 (2021): 17989–8009. http://dx.doi.org/10.1039/d1nr05691c.

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Vacancy defect engineering of BiVO4 photoanodes including the generation of oxygen vacancies, vanadium vacancies, and bismuth vacancies can tune the electronic structure, promote charge separation, and increase surface photoreaction kinetics.
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Wang, Songcan, Xin Wang, Boyan Liu, Zhaochen Guo, Kostya (Ken) Ostrikov, Lianzhou Wang, and Wei Huang. "Vacancy defect engineering of BiVO4 photoanodes for photoelectrochemical water splitting." Nanoscale 13, no. 43 (2021): 17989–8009. http://dx.doi.org/10.1039/d1nr05691c.

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Vacancy defect engineering of BiVO4 photoanodes including the generation of oxygen vacancies, vanadium vacancies, and bismuth vacancies can tune the electronic structure, promote charge separation, and increase surface photoreaction kinetics.
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35

Jia, Dongbo, Lili Han, Ying Li, Wenjun He, Caichi Liu, Jun Zhang, Cong Chen, Hui Liu, and Huolin L. Xin. "Optimizing electron density of nickel sulfide electrocatalysts through sulfur vacancy engineering for alkaline hydrogen evolution." Journal of Materials Chemistry A 8, no. 35 (2020): 18207–14. http://dx.doi.org/10.1039/d0ta05594h.

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36

Liu, Qian, Qin Chen, Tianyu Li, Qinhao Ren, Shuxian Zhong, Yuling Zhao, and Song Bai. "Vacancy engineering of AuCu cocatalysts for improving the photocatalytic conversion of CO2 to CH4." Journal of Materials Chemistry A 7, no. 47 (2019): 27007–15. http://dx.doi.org/10.1039/c9ta09938g.

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Vacancy engineering has been performed on AuCu cocatalysts for enhanced photocatalytic CO2-to-CH4 conversion through tailoring the electron structure and surface configuration simultaneously.
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37

Yuhara, S., Yorinobu Takigawa, Tokuteru Uesugi, and Kenji Higashi. "Effect of Co-Doping Cation on Phase Stability of Zirconia Bioceramics in Hot Water." Advanced Materials Research 26-28 (October 2007): 773–76. http://dx.doi.org/10.4028/www.scientific.net/amr.26-28.773.

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Phase stability of cation co-doped zirconia ceramics is examined. As the result, in contrast to the result in small amount of single cation doped zirconia, phase stability of co-doped zirconia ceramics can not be simply explained from ionic radius and valency of dopant or from the change in axis ratio. We focus on oxygen vacancy concentration and binding energy between oxygen vacancy and doped cation. By estimating phase stability from these factors, it is found that concentration of oxygen vacancy and the binding energy between the dopant and the oxygen vacancy are important factors for understanding the phase stability of zirconia ceramics.
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38

Cheng, Ling, Yuhang Li, Aiping Chen, Yihua Zhu, and Chunzhong Li. "Impacts on carbon dioxide electroreduction of cadmium sulfides via continuous surface sulfur vacancy engineering." Chemical Communications 56, no. 4 (2020): 563–66. http://dx.doi.org/10.1039/c9cc08330h.

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39

Mehmood, Rashid, Xiaochun Wang, Pramod Koshy, Jia Lin Yang, and Charles C. Sorrell. "Engineering oxygen vacancies through construction of morphology maps for bio-responsive nanoceria for osteosarcoma therapy." CrystEngComm 20, no. 11 (2018): 1536–45. http://dx.doi.org/10.1039/c8ce00001h.

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The present work provides guidelines for the engineering of oxygen vacancy concentrations using morphology-maps based on the characteristics of nanoceria (CeO2−x) nanocubes, nanorods, and truncated nanooctahedra.
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40

Yang, Li, Li Xiaoyan, and Peng Yao. "The effect of vacancy on the interfacial diffusion in Cu/Sn lead-free solder joints." Soldering & Surface Mount Technology 31, no. 1 (February 18, 2019): 28–39. http://dx.doi.org/10.1108/ssmt-03-2018-0010.

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Purpose The purpose of this paper is to investigate the diffusion behaviors of different atoms at the Cu/Cu3Sn interface and the vacancy formation energy, diffusion energy barrier and vacancy diffusion activation energy. Design/methodology/approach The diffusion behaviors of different atoms at the Cu/Cu3Sn interface are analyzed, and the vacancy formation energy, diffusion energy barrier and vacancy diffusion activation energy are obtained using molecular dynamics simulation. The nudged elastic band method is used to evaluate diffusion energy barrier for Cu/Cu3Sn system. Findings It is found that the vacancies in the Cu/Cu3Sn interface promote the interfacial diffusion, and the formation energy of Cu vacancy in the Cu crystal is larger than that in Cu3Sn crystal. In addition, the formation energies of Cu1 vacancy and Cu2 vacancy are close to each other in Cu3Sn crystal, and they are all less than the formation energy of Sn vacancy. Furthermore, the vacancy diffusion barrier and vacancy diffusion activation energy of the Cu/Cu3Sn interface are calculated, and the results show that the vacancy diffusion activation energy of Sn was higher than that of Cu. Finally, by comparison of diffusion activation energies of different diffusion mechanisms, Cu→Cu1vac is the most possible migration path at all temperatures. Originality/value It is concluded that the vacancies in Cu/Cu3Sn interface promote interfacial diffusion, and the activation energy of vacancy diffusion in most diffusion mechanisms decreases with the increase of temperature.
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41

Weng, Zhen Zhen, Zhi Gao Huang, and Wen Xiong Lin. "First-Principles Study on Co-Doped ZnO with Oxygen Vacancy." Advanced Materials Research 154-155 (October 2010): 124–29. http://dx.doi.org/10.4028/www.scientific.net/amr.154-155.124.

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The interatomic exchange interactions and the electronic structure of Co-doped ZnO with and without oxygen vacancy have been investigated by the first-principles calculations based on density functional theory. It is found that the oxygen vacancy can strengthen the ferromagnetic exchange interaction between Co atoms and might be available for carrier mediation. The oxygen vacancy near to the Co atoms is more favorable for the ferromagnetic ground state.
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42

Li, Jian. "Effect of Defects on Oscillatory Behaviors of Double-Walled Carbon Nanotube Oscillators." Advanced Materials Research 308-310 (August 2011): 584–88. http://dx.doi.org/10.4028/www.scientific.net/amr.308-310.584.

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Molecular dynamics simulation is performed on the inter-tube friction force and energy dissipation of double-walled carbon nanotube oscillators with vacancy defects. It is found that there are vacancy defect-size and temperature dependences of the friction force between the inner tube and the defective outer tube. The original distance between the “hole” formed by the vacancy carbon atoms and the inserted end of the core has a significant influence on the oscillation profile.
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43

Cai, Yiwei, Zhengli Lu, Xin Xu, Yujia Gao, Tingting Shi, Xin Wang, and Lingling Shui. "Bandgap Engineering of Two-Dimensional Double Perovskite Cs4AgBiBr8/WSe2 Heterostructure from Indirect Bandgap to Direct Bandgap by Introducing Se Vacancy." Materials 16, no. 10 (May 11, 2023): 3668. http://dx.doi.org/10.3390/ma16103668.

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Heterostructures based on layered materials are considered next-generation photocatalysts due to their unique mechanical, physical, and chemical properties. In this work, we conducted a systematic first-principles study on the structure, stability, and electronic properties of a 2D monolayer WSe2/Cs4AgBiBr8 heterostructure. We found that the heterostructure is not only a type-II heterostructure with a high optical absorption coefficient, but also shows better optoelectronic properties, changing from an indirect bandgap semiconductor (about 1.70 eV) to a direct bandgap semiconductor (about 1.23 eV) by introducing an appropriate Se vacancy. Moreover, we investigated the stability of the heterostructure with Se atomic vacancy in different positions and found that the heterostructure was more stable when the Se vacancy is near the vertical direction of the upper Br atoms from the 2D double perovskite layer. The insightful understanding of WSe2/Cs4AgBiBr8 heterostructure and the defect engineering will offer useful strategies to design superior layered photodetectors.
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44

Luo, Linfei, Bojun Wang, Jianwei Wang, and Xiaobin Niu. "Vacancy engineering of WO3−x nanosheets for electrocatalytic NRR process – a first-principles study." Physical Chemistry Chemical Physics 23, no. 31 (2021): 16658–63. http://dx.doi.org/10.1039/d1cp01874d.

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45

Sun, Zhen Hui, Lan Li Chen, and Zhi Hua Xiong. "Magnetism Driven by Intrinsic Defect in GaN Nanowires." Advanced Materials Research 236-238 (May 2011): 2160–65. http://dx.doi.org/10.4028/www.scientific.net/amr.236-238.2160.

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We have investigated the magnetic properties, the electronic structure, and the formation energy of wurtzite GaN nanowires (NWs) with gallium vacancies by using the density-functional theory. The NW has been constructed along the [0001] direction. It was found that Ga vacancies prior to reside on the NW surface due to the lower formation energy. Interestingly, it was found that the GaN NWs with a Ga vacancy can show induced local magnetic moment in N atoms, with a magnetic moment about 0.60 uB. The study of vacancy-vacancy interactions indicates that the NWs prefer ferromagnetic ground state. We further confirmed that the total magnetic moments can be increased by increasing the Ga vacancy concentration without significant energy cost. The theoretical results are in good agreement with the recent experimental observations. Our findings are helpful to gain a more novel understanding of structural and spin properties of Ga vacancy in wurtzite GaN NWs, and also provide a possible way to generate the low dimensional magnetic GaN nanostructures by introducing Ga vacancies instead of doping with transition-metal atoms.
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46

Ao, L., A. Pham, H. Y. Xiao, X. T. Zu, and S. Li. "Engineering the electronic and magnetic properties of d0 2D dichalcogenide materials through vacancy doping and lattice strains." Physical Chemistry Chemical Physics 18, no. 10 (2016): 7163–68. http://dx.doi.org/10.1039/c5cp07548c.

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47

Jin, C. G., Y. Yang, Z. F. Wu, L. J. Zhuge, Q. Han, X. M. Wu, Y. Y. Li, and Z. C. Feng. "Tunable ferromagnetic behavior in Cr doped ZnO nanorod arrays through defect engineering." J. Mater. Chem. C 2, no. 16 (2014): 2992–97. http://dx.doi.org/10.1039/c4tc00074a.

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Zn vacancy (VZn) effects on the microstructure and ferromagnetism (FM) of Zn0.94Cr0.06O nanorod arrays have been investigated using a combination of experimental measurements and first-principles calculations.
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48

Shamirzaev, Timur S., Victor V. Atuchin, Vladimir E. Zhilitskiy, and Alexander Yu Gornov. "Dynamics of Vacancy Formation and Distribution in Semiconductor Heterostructures: Effect of Thermally Generated Intrinsic Electrons." Nanomaterials 13, no. 2 (January 11, 2023): 308. http://dx.doi.org/10.3390/nano13020308.

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The effect of thermally generated equilibrium carrier distribution on the vacancy generation, recombination, and mobility in a semiconductor heterostructure with an undoped quantum well is studied. A different rate of thermally generated equilibrium carriers in layers with different band gaps at annealing temperatures forms a charge-carrier density gradient along a heterostructure. The nonuniform spatial distribution of charged vacancy concentration that appears as a result of strong dependence in the vacancy formation rate on the local charge-carrier density is revealed. A model of vacancy-mediated diffusion at high temperatures typical for post-growth annealing that takes into account this effect and dynamics of nonequilibrium vacancy concentration is developed. The change of atomic diffusivity rate in time that follows on the of spatial vacancy distribution dynamics in a model heterostructure with quantum wells during a high-temperature annealing at fixed temperatures is demonstrated by computational modeling.
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49

Shi, Chunjing, Xiaoli Dong, Jiawei Wang, Xiuying Wang, Hongchao Ma, and Xiufang Zhang. "Interfacial defect engineering over fusiform bismuth vanadate photocatalyst enables to excellent solar-to-chemical energy coupling." RSC Advances 7, no. 43 (2017): 26717–21. http://dx.doi.org/10.1039/c7ra04328g.

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50

Brown, Joshua J., Youxiang Shao, Zhuofeng Ke, and Alister J. Page. "Anion ordering and vacancy defects in niobium perovskite oxynitrides." Materials Advances 2, no. 7 (2021): 2398–407. http://dx.doi.org/10.1039/d1ma00122a.

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