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

doi:10.1088/1674-1056/26/3/036301

中国物理B ›› 2017, Vol. 26 ›› Issue (3): 36301-036301.doi: 10.1088/1674-1056/26/3/036301

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

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

A K M Farid Ul Islam, Md Nurul Huda Liton, H M Tariqul Islam, Md Al Helal, Md Kamruzzaman

1 Department of Computer Science and Engineering, Begum Rokeya University, Rangpur, Rangpur-5400, Bangladesh;
2 Department of Physics, Begum Rokeya University, Rangpur, Rangpur-5400, Bangladesh;
3 Department of Chemistry, Begum Rokeya University, Rangpur, Rangpur-5400, Bangladesh;
4 Department of Physics and Materials Science and Center of Super-Diamond and Advanced Films(COSDAF), City University of Hong Kong, Hong Kong SAR, China

收稿日期:2016-06-09 修回日期:2016-12-07 出版日期:2017-03-05 发布日期:2017-03-05
通讯作者: A K M Farid Ul Islam E-mail:farid_ru@yahoo.com

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

A K M Farid Ul Islam¹, Md Nurul Huda Liton², H M Tariqul Islam³, Md Al Helal², Md Kamruzzaman⁴

1 Department of Computer Science and Engineering, Begum Rokeya University, Rangpur, Rangpur-5400, Bangladesh;
2 Department of Physics, Begum Rokeya University, Rangpur, Rangpur-5400, Bangladesh;
3 Department of Chemistry, Begum Rokeya University, Rangpur, Rangpur-5400, Bangladesh;
4 Department of Physics and Materials Science and Center of Super-Diamond and Advanced Films(COSDAF), City University of Hong Kong, Hong Kong SAR, China

Received:2016-06-09 Revised:2016-12-07 Online:2017-03-05 Published:2017-03-05
Contact: A K M Farid Ul Islam E-mail:farid_ru@yahoo.com

摘要/Abstract

摘要： First principles calculations of structural, electronic, mechanical, and thermodynamic properties of different polymorphs of BiVO₄ are performed using Bender-type plane/wave ultrasoft pseudopotentials within the generalized gradient approximation (GGA) in the frame 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 properties, 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

Abstract: First principles calculations of structural, electronic, mechanical, and thermodynamic properties of different polymorphs of BiVO₄ are performed using Bender-type plane/wave ultrasoft pseudopotentials within the generalized gradient approximation (GGA) in the frame 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 properties, 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.

Key words: BiVO₄, crystal structure, lone pair, mechanical stability

中图分类号: (First-principles theory)

63.20.dk

71.20.Nr (Semiconductor compounds) 74.25.Ld (Mechanical and acoustical properties, elasticity, and ultrasonic Attenuation) 73.22.-f (Electronic structure of nanoscale materials and related systems)

A K M Farid Ul Islam,Md Nurul Huda Liton,H M Tariqul Islam,Md Al Helal,Md Kamruzzaman. Mechanical and thermodynamical stability of BiVO₄ polymorphs using first-principles study[J]. 中国物理B, 2017, 26(3): 36301-036301.

A K M Farid Ul Islam, Md Nurul Huda Liton, H M Tariqul Islam, Md Al Helal, Md Kamruzzaman. Mechanical and thermodynamical stability of BiVO₄ polymorphs using first-principles study[J]. Chin. Phys. B, 2017, 26(3): 36301-036301.

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

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

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