Investigation of structural, electronic and optical properties of two-dimensional MoS2-doped-V2O5 composites for photocatalytic application: a density functional theory study

Jameel, Muhammad Hasnain and Roslan, Muhammad Sufi and Mohd Zul HilMayzan, Mohd Zul Hilmi and Agam, Mohd Arif and Zaki I. Zaki, Zaki I. Zaki and Ahmed M. Fallatah, Ahmed M. Fallatah (2023) Investigation of structural, electronic and optical properties of two-dimensional MoS2-doped-V2O5 composites for photocatalytic application: a density functional theory study. Royal Society Open Science. pp. 1-13.

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Official URL: https://doi.org/10.1098/rsos.230503

Abstract

In the present research, the structural, electronic and optical properties of transition metal dichalcogenide-doped transition metal oxides MoS2-doped-V2O5 with various doping concentrations (x = 1–3%) of MoS2 atoms are studied by using first principles calculation. The generalized gradient approximation Perdew–Burke–Ernzerhof simulation approach is used to investigate the energy bandgap (Eg) of orthorhombic structures. We examined the energy bandgap (Eg) decrement from 2.76 to 1.30 eV with various doping (x = 1–3%) of molybdenum disulfide (MoS2) atoms. The bandgap nature shows that the material is a well-known direct bandgap semiconductor. MoS2 doping (x = 1–3%) atoms in pentoxide (V2O5) creates the extra gamma active states which contribute to the formation of conduction and valance bands. MoS2- doped-V2O5 composite is a proficient photocatalyst, has a large surface area for absorption of light, decreases the electron-hole pairs recombination rate and increases the charge transport. A comprehensive study of optical conductivity reveals that strong peaks of MoS2-doped-V2O5 increase in ultraviolet spectrum region with small shifts at larger energy bands through

Item Type:	Article
Uncontrolled Keywords:	two-dimensional MoS2-doped-V2O5 composite, MoS2 doping, optical conductivity, photocatalytic application
Subjects:	T Technology > T Technology (General)
Divisions:	Faculty of Applied Science and Technology > FAST
Depositing User:	Mr. Mohamad Zulkhibri Rahmad
Date Deposited:	17 Jan 2024 01:51
Last Modified:	17 Jan 2024 01:51
URI:	http://eprints.uthm.edu.my/id/eprint/10744

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