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mechanical and thermodynamical stability of BiVO4 polymorphs using first-principles study

Chinese Physics B 2017年第3期26卷 395-403页

作者： a k m.farid ui islam.m. nurul huda liton H m Tariqul islam.m. Al Helal md kamruzzaman Department of Computer Science and Engineering Begum Rokeya University Rangpur Rangpur-5400 Bangladesh Department of Physics Begum Rokeya University Rangpur Rangpur-5400 Bangladesh Department of Chemistry Begum Rokeya University Rangpur Rangpur-5400 Bangladesh Department of Physics and materials Science and Center of Super-Diamond and Advanced Films (COSDAF) City University of Hong Kong Hong Kong SAR China

First principles calculations of structural, electronic, mechanical, and thermodynamic properties of different poly- morphs of BiVO4 are performed using Bender-type plane/wave ultrasoft pseudopotentials within the generalized gradient approximation （GGA） in the flame of density functional theory （DFT）. The calculated structural and electronic properties are consistent with the previous theoretical and experimental results. The electronic structures reveal that m-BiVO4, op- BiVO4, and st-BiVO4 have indirect band gaps, on the other hand, zt-BiVO4 has a direct band gap. From the DOS and mulliken＇s charge analysis, it is observed that only m-BiVO4 has 6s2 Bi lone pair. Bond population analysis indicates that st-BiVO4 shows a more ionic nature and a similar result is obtained from the elastic properties. From the elastic prop- erties, it is observed that st-BiVO4 is more mechanically stable than the others, st-BiVO4 is more ductile and useful for high electro-optical and electro-mechanical coupling devices. Our calculated thermodynamic properties confirm the similar characteristics found from electronic and elastic properties, m-BiVO4 is useful as photocatalysts, solid state electrolyte, and electrode and other polymorphs are applicable in electronic device fabrications.

关键词： BiVO4 crystal structure lone pair mechanical stability

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