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First principles calculations of structural, electronic, mechanical, and thermodynamic properties of different polymorphs of BiVO 4 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-BiVO 4 , op-BiVO 4 , and st-BiVO 4 have indirect band gaps, on the other hand, zt-BiVO 4 has a direct band gap. From the DOS and Mulliken's charge analysis, it is observed that only m-BiVO 4 has 6s 2 Bi lone pair. Bond population analysis indicates that st-BiVO 4 shows a more ionic nature and a similar result is obtained from the elastic properties. From the elastic properties, it is observed that st-BiVO 4 is more mechanically stable than the others. st-BiVO 4 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-BiVO 4 is useful as photocatalysts, solid state electrolyte, and electrode and other polymorphs are applicable in electronic device fabrications.

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