First-principles calculations of antimony sulphide Sb2S3
The structural, electronic and optical properties of Sb2S3 have been investigated using full-potential linearized augmented plane wave method within density functional theory (DFT) framework, treating exchange-correlation potential with Engel-Vosko generalized gradient approximation (EV-GGA). Elec...
Saved in:
Main Authors: | , , , , |
---|---|
Format: | Article |
Language: | English |
Published: |
Penerbit UTM Press
2017
|
Subjects: | |
Online Access: | http://eprints.utm.my/id/eprint/81296/1/AfiqRadzwan2017_FirstPrinciplesCalculationsofAntimonySulphide.pdf http://eprints.utm.my/id/eprint/81296/ http://dms.library.utm.my:8080/vital/access/manager/Repository/vital:119909 |
Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
id |
my.utm.81296 |
---|---|
record_format |
eprints |
spelling |
my.utm.812962019-08-04T03:34:36Z http://eprints.utm.my/id/eprint/81296/ First-principles calculations of antimony sulphide Sb2S3 Radzwan, Afiq Ahmed, Rashid Shaari, Amiruddin Lawal, Abdullahi Ying Xuan, Ng. QC Physics The structural, electronic and optical properties of Sb2S3 have been investigated using full-potential linearized augmented plane wave method within density functional theory (DFT) framework, treating exchange-correlation potential with Engel-Vosko generalized gradient approximation (EV-GGA). Electronic properties calculations were performed with and without taken into account the effects of spin-orbit coupling (SOC) . From our results we found that structural properties,density of states and band structure are in good agreement with experimental results.The effects of SOC and relativistic on electronic properties were found to be negligible. However, optical properties, namely, imaginary and real parts of dielectric function, reflectivity, absorption coefficient, refractive index, extinction coefficient and energy loss function were calculated and analyized.Optical gap of 1.61 eV proves that Sb2S3 metal chalcogenides is a promising material for solar cell device. Penerbit UTM Press 2017 Article PeerReviewed application/pdf en http://eprints.utm.my/id/eprint/81296/1/AfiqRadzwan2017_FirstPrinciplesCalculationsofAntimonySulphide.pdf Radzwan, Afiq and Ahmed, Rashid and Shaari, Amiruddin and Lawal, Abdullahi and Ying Xuan, Ng. (2017) First-principles calculations of antimony sulphide Sb2S3. Malaysian Journal of Fundamental and Applied Sciences, 13 (3). pp. 285-289. ISSN 2289-5981 http://dms.library.utm.my:8080/vital/access/manager/Repository/vital:119909 |
institution |
Universiti Teknologi Malaysia |
building |
UTM Library |
collection |
Institutional Repository |
continent |
Asia |
country |
Malaysia |
content_provider |
Universiti Teknologi Malaysia |
content_source |
UTM Institutional Repository |
url_provider |
http://eprints.utm.my/ |
language |
English |
topic |
QC Physics |
spellingShingle |
QC Physics Radzwan, Afiq Ahmed, Rashid Shaari, Amiruddin Lawal, Abdullahi Ying Xuan, Ng. First-principles calculations of antimony sulphide Sb2S3 |
description |
The structural, electronic and optical properties of Sb2S3 have been investigated using full-potential linearized augmented plane wave method within density functional theory (DFT) framework, treating exchange-correlation potential with Engel-Vosko generalized gradient approximation (EV-GGA). Electronic properties calculations were performed with and without taken into account the effects of spin-orbit coupling (SOC) . From our results we found that structural properties,density of states and band structure are in good agreement with experimental results.The effects of SOC and relativistic on electronic properties were found to be negligible. However, optical properties, namely, imaginary and real parts of dielectric function, reflectivity, absorption coefficient, refractive index, extinction coefficient and energy loss function were calculated and analyized.Optical gap of 1.61 eV proves that Sb2S3 metal chalcogenides is a promising material for solar cell device. |
format |
Article |
author |
Radzwan, Afiq Ahmed, Rashid Shaari, Amiruddin Lawal, Abdullahi Ying Xuan, Ng. |
author_facet |
Radzwan, Afiq Ahmed, Rashid Shaari, Amiruddin Lawal, Abdullahi Ying Xuan, Ng. |
author_sort |
Radzwan, Afiq |
title |
First-principles calculations of antimony sulphide Sb2S3 |
title_short |
First-principles calculations of antimony sulphide Sb2S3 |
title_full |
First-principles calculations of antimony sulphide Sb2S3 |
title_fullStr |
First-principles calculations of antimony sulphide Sb2S3 |
title_full_unstemmed |
First-principles calculations of antimony sulphide Sb2S3 |
title_sort |
first-principles calculations of antimony sulphide sb2s3 |
publisher |
Penerbit UTM Press |
publishDate |
2017 |
url |
http://eprints.utm.my/id/eprint/81296/1/AfiqRadzwan2017_FirstPrinciplesCalculationsofAntimonySulphide.pdf http://eprints.utm.my/id/eprint/81296/ http://dms.library.utm.my:8080/vital/access/manager/Repository/vital:119909 |
_version_ |
1643658668629032960 |
score |
13.160551 |