We present a combined experimental and Hubbard interaction corrected density functional theory (DFT+U) based study of monoclinic scheelite () bismuth vanadate BiVO4 (BVO). The -BVO samples were synthesized using the standard solid state reaction technique. The phase of the synthesized BVO samples has been confirmed from Rietveld analysis of the powder x-ray diffraction pattern and room temperature Raman spectroscopy. Both experimentally obtained crystal parameters and Raman peak positions were benchmarked against the DFT+U simulations. The variations in morphology and chemical concentrations due to different sintering temperatures and milling times were analyzed using field emission scanning electron microscopy and energy dispersive x-ray spectroscopy. The measured energy bandgap in the range of 2.38–2.58 eV from UV-Vis-NIR diffuse reflection spectroscopy was explained within the context of grain size variations in combination with bismuth and oxygen vacancies from DFT+U simulations.
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21 December 2021
Research Article|
December 17 2021
A DFT+U look into experimentally synthesized monoclinic scheelite BiVO4
Jannatul Fardush Tanha
;
Jannatul Fardush Tanha
1
Energy Conversion and Storage Research Section, Industrial Physics Division, Bangladesh Council of Scientific and Industrial Research
, Dhaka 1205, Bangladesh
2
Department of Electrical and Electronic Engineering, University of Dhaka
, Dhaka 1000, Bangladesh
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S. F. U. Farhad
;
S. F. U. Farhad
a)
1
Energy Conversion and Storage Research Section, Industrial Physics Division, Bangladesh Council of Scientific and Industrial Research
, Dhaka 1205, Bangladesh
3
Central Analytical and Research Facilities, Bangladesh Council of Scientific and Industrial Research
, Dhaka 1205, Bangladesh
a)Authors to whom correspondence should be addressed: [email protected]; [email protected]; [email protected]
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U. Honey
;
U. Honey
1
Energy Conversion and Storage Research Section, Industrial Physics Division, Bangladesh Council of Scientific and Industrial Research
, Dhaka 1205, Bangladesh
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N. I. Tanvir;
N. I. Tanvir
1
Energy Conversion and Storage Research Section, Industrial Physics Division, Bangladesh Council of Scientific and Industrial Research
, Dhaka 1205, Bangladesh
3
Central Analytical and Research Facilities, Bangladesh Council of Scientific and Industrial Research
, Dhaka 1205, Bangladesh
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Tarique Hasan
;
Tarique Hasan
2
Department of Electrical and Electronic Engineering, University of Dhaka
, Dhaka 1000, Bangladesh
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Sadiq Shahriyar Nishat
;
Sadiq Shahriyar Nishat
4
Department of Materials Science and Engineering, Rensselaer Polytechnic Institute
, Troy, New York, 12180 USA
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Alamgir Kabir;
Alamgir Kabir
a)
5
Department of Physics, University of Dhaka
, Dhaka 1000, Bangladesh
a)Authors to whom correspondence should be addressed: [email protected]; [email protected]; [email protected]
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Shahran Ahmed
;
Shahran Ahmed
2
Department of Electrical and Electronic Engineering, University of Dhaka
, Dhaka 1000, Bangladesh
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Mahmuda Hakim;
Mahmuda Hakim
6
Biomedical and Toxicological Research Institute, Bangladesh Council of Scientific and Industrial Research
, Dhaka 1205, Bangladesh
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M. N. I. Khan;
M. N. I. Khan
7
Materials Science Division, Atomic Energy Centre
, Dhaka 1000, Bangladesh
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Mohammad Moniruzzaman;
Mohammad Moniruzzaman
3
Central Analytical and Research Facilities, Bangladesh Council of Scientific and Industrial Research
, Dhaka 1205, Bangladesh
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Imtiaz Ahmed
Imtiaz Ahmed
a)
2
Department of Electrical and Electronic Engineering, University of Dhaka
, Dhaka 1000, Bangladesh
a)Authors to whom correspondence should be addressed: [email protected]; [email protected]; [email protected]
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a)Authors to whom correspondence should be addressed: [email protected]; [email protected]; [email protected]
J. Appl. Phys. 130, 235107 (2021)
Article history
Received:
October 07 2021
Accepted:
November 30 2021
Citation
Jannatul Fardush Tanha, S. F. U. Farhad, U. Honey, N. I. Tanvir, Tarique Hasan, Sadiq Shahriyar Nishat, Alamgir Kabir, Shahran Ahmed, Mahmuda Hakim, M. N. I. Khan, Mohammad Moniruzzaman, Imtiaz Ahmed; A DFT+U look into experimentally synthesized monoclinic scheelite BiVO4. J. Appl. Phys. 21 December 2021; 130 (23): 235107. https://doi.org/10.1063/5.0074148
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