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Structural Stability, Electronic, and Optical Properties of BiVO4 With Oxygen Vacancy Under Pressure

Huang, Yuhong (School of Physics & Information Technology, Shaanxi Normal University, Xi'an 710119, China ) ; Yuan, Yun (School of Physics & Information Technology, Shaanxi Normal University, Xi'an 710119, China ) ; Ma, Fei (State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an 710049, Shaanxi, China ) ; Zhang, Zongquan (School of Physics & Information Technology, Shaanxi Normal University, Xi'an 710119, China ) ; Wei, Xiumei (School of Physics & Information Technology, Shaanxi Normal University, Xi'an 710119, China ) ; Zhu, Gangqiang (School of Physics & Information Technology, Shaanxi Normal University, Xi'an 710119, China ) ;
  • 초록  

    In this paper, first‐principles calculations are performed to investigate the elastic constants, structural stability, electronic properties, and optical properties of ideal BiVO 4 and BiVO 4 with oxygen vacancy (Vo‐BiVO 4 ) under equivalent hydrostatic and z‐axial pressure. It is found that the structural stability of the material is not affected and the indirect band‐gap is well kept in BiVO 4 and Vo‐BiVO 4 , independent of the applied pressure. Essentially, as the equivalent hydrostatic and z‐axial pressure is increased, the hybridization of O 2p, V 3d, and Bi 6s orbitals will be enhanced in the ideal BiVO 4 , while the hybridization of O 2p, V 3d, and Bi 6p orbitals is enhanced in Vo‐BiVO 4 . Moreover, the band edges are shifted to lower energies under pressure, resulting in substantially reduced band gap, which might facilitate the photocatalytic performance. The shape of the optical spectrum of ideal BiVO 4 displays an exponential form while that of Vo‐BiVO 4 shows leaf‐like form in the low energy range, although they have similar shapes in the whole energy range. The absorption amount increases with the increase of z‐axial pressure, which might improve the visible light absorption.


  • 주제어

    bismuth vanadate .   BiVO4 .   electronic properties .   optical properties .   oxygen vacancy .   pressure .   structural stability.  

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