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

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

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 approx...

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Main Authors:	Jameel, Muhammad Hasnain, Roslan, Muhammad Sufi, Mohd Zul HilMayzan, Mohd Zul Hilmi, Agam, Mohd Arif, Zaki I. Zaki, Zaki I. Zaki, Ahmed M. Fallatah, Ahmed M. Fallatah
Format:	Article
Language:	English
Published:	Royal Society of Chemistry 2023
Subjects:	T Technology (General)
Online Access:	http://eprints.uthm.edu.my/10744/1/J16372_2a1b8a6aff5c08f64edff3bde3772a65.pdf http://eprints.uthm.edu.my/10744/ https://doi.org/10.1098/rsos.230503
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spelling	my.uthm.eprints.107442024-01-17T01:51:15Z http://eprints.uthm.edu.my/10744/ 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 Roslan, Muhammad Sufi Mohd Zul HilMayzan, Mohd Zul Hilmi Agam, Mohd Arif Zaki I. Zaki, Zaki I. Zaki Ahmed M. Fallatah, Ahmed M. Fallatah T Technology (General) 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 Royal Society of Chemistry 2023 Article PeerReviewed text en http://eprints.uthm.edu.my/10744/1/J16372_2a1b8a6aff5c08f64edff3bde3772a65.pdf 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. https://doi.org/10.1098/rsos.230503
institution	Universiti Tun Hussein Onn Malaysia
building	UTHM Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Tun Hussein Onn Malaysia
content_source	UTHM Institutional Repository
url_provider	http://eprints.uthm.edu.my/
language	English
topic	T Technology (General)
spellingShingle	T Technology (General) Jameel, Muhammad Hasnain Roslan, Muhammad Sufi Mohd Zul HilMayzan, Mohd Zul Hilmi Agam, Mohd Arif Zaki I. Zaki, Zaki I. Zaki Ahmed M. Fallatah, Ahmed M. Fallatah Investigation of structural, electronic and optical properties of two-dimensional MoS2-doped-V2O5 composites for photocatalytic application: a density functional theory study
description	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
format	Article
author	Jameel, Muhammad Hasnain Roslan, Muhammad Sufi Mohd Zul HilMayzan, Mohd Zul Hilmi Agam, Mohd Arif Zaki I. Zaki, Zaki I. Zaki Ahmed M. Fallatah, Ahmed M. Fallatah
author_facet	Jameel, Muhammad Hasnain Roslan, Muhammad Sufi Mohd Zul HilMayzan, Mohd Zul Hilmi Agam, Mohd Arif Zaki I. Zaki, Zaki I. Zaki Ahmed M. Fallatah, Ahmed M. Fallatah
author_sort	Jameel, Muhammad Hasnain
title	Investigation of structural, electronic and optical properties of two-dimensional MoS2-doped-V2O5 composites for photocatalytic application: a density functional theory study
title_short	Investigation of structural, electronic and optical properties of two-dimensional MoS2-doped-V2O5 composites for photocatalytic application: a density functional theory study
title_full	Investigation of structural, electronic and optical properties of two-dimensional MoS2-doped-V2O5 composites for photocatalytic application: a density functional theory study
title_fullStr	Investigation of structural, electronic and optical properties of two-dimensional MoS2-doped-V2O5 composites for photocatalytic application: a density functional theory study
title_full_unstemmed	Investigation of structural, electronic and optical properties of two-dimensional MoS2-doped-V2O5 composites for photocatalytic application: a density functional theory study
title_sort	investigation of structural, electronic and optical properties of two-dimensional mos2-doped-v2o5 composites for photocatalytic application: a density functional theory study
publisher	Royal Society of Chemistry
publishDate	2023
url	http://eprints.uthm.edu.my/10744/1/J16372_2a1b8a6aff5c08f64edff3bde3772a65.pdf http://eprints.uthm.edu.my/10744/ https://doi.org/10.1098/rsos.230503
_version_	1789427617184612352
score	13.211869

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

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