A DFT plus U look into experimentally synthesized monoclinic scheelite BiVO4

被引：15

作者：

Fardush Tanha, Jannatul ^{[1
,2
]}

Farhad, S. F. U. ^{[1
,3
]}

Honey, U. ^{[1
]}

Tanvir, N. I. ^{[1
,3
]}

Hasan, Tarique ^{[2
]}

Shahriyar Nishat, Sadiq ^{[4
]}

Kabir, Alamgir ^{[5
]}

Ahmed, Shahran ^{[2
]}

Hakim, Mahmuda ^{[6
]}

Khan, M. N. I. ^{[7
]}

Moniruzzaman, Mohammad ^{[3
]}

Ahmed, Imtiaz ^{[2
]}

机构：

[1] Bangladesh Council Sci & Ind Res, Ind Phys Div, Energy Convers & Storage Res Sect, Dhaka 1205, Bangladesh

[2] Univ Dhaka, Dept Elect & Elect Engn, Dhaka 1000, Bangladesh

[3] Bangladesh Council Sci & Ind Res, Cent Analyt & Res Facil, Dhaka 1205, Bangladesh

[4] Rensselaer Polytech Inst, Dept Mat Sci & Engn, Troy, NY 12180 USA

[5] Univ Dhaka, Dept Phys, Dhaka 1000, Bangladesh

[6] Bangladesh Council Sci & Ind Res, Biomed & Toxicol Res Inst, Dhaka 1205, Bangladesh

[7] At Energy Ctr, Mat Sci Div, Dhaka 1000, Bangladesh

来源：

JOURNAL OF APPLIED PHYSICS | 2021年 / 130卷 / 23期

关键词：

BAND-GAP ENERGY; BISMUTH VANADATE; ELECTRONIC-STRUCTURE; THIN-FILM; OPTICAL CHARACTERISTICS; HYDROGEN-PRODUCTION; PERFORMANCE; OXIDE; WATER; PHOTOCATALYSIS;

D O I：

10.1063/5.0074148

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We present a combined experimental and Hubbard interaction corrected density functional theory (DFT+U) based study of monoclinic scheelite ( m s) bismuth vanadate BiVO4 (BVO). The m s-BVO samples were synthesized using the standard solid state reaction technique. The m s 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.

引用

页数：13

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