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

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

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

Detail(s)

Original languageEnglish
Article number036301
Journal / PublicationChinese Physics B
Volume26
Issue number3
Online published18 Jan 2017
Publication statusPublished - 1 Mar 2017

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 Mullikens 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.

Research Area(s)

  • BiVO4, crystal structure, lone pair, mechanical stability

Citation Format(s)

Mechanical and thermodynamical stability of BiVO4 polymorphs using first-principles study. / Farid Ul Islam, A. K M; Liton, Md Nurul Huda; Tariqul Islam, H. M. et al.
In: Chinese Physics B, Vol. 26, No. 3, 036301, 01.03.2017.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review