封面圖片

Exploring the optoelectronic potential of M2SnX3F2 (M = Sr, Ba; X = S, Se) compounds through first-principles analysis of structural, electronic, and optical properties

In this study, the equilibrium ground-state, electronic structure, and optical properties of four chalcofluorides, M2SnX3F2 (M = Sr, Ba and X = S, Se) compounds have been reported using the density functional theory (DFT) based on the generalized gradient approximation (GGA-PBE) functional. The non-...

全面介紹

Saved in:
書目詳細資料
Main Authors: Smida, Youssef Ben, Marzougui, Basma, Driss, Mohamed, Onwudiwe, Damian C., Al-Douri, Y.
格式: Article
出版: Springer Science and Business Media Deutschland GmbH 2024
主題:
QD Chemistry
TA Engineering (General). Civil engineering (General)
在線閱讀:http://eprints.um.edu.my/45028/
標簽: 添加標簽
沒有標簽, 成為第一個標記此記錄!
id my.um.eprints.45028
record_format eprints
spelling my.um.eprints.450282024-03-25T07:29:41Z http://eprints.um.edu.my/45028/ Exploring the optoelectronic potential of M2SnX3F2 (M = Sr, Ba; X = S, Se) compounds through first-principles analysis of structural, electronic, and optical properties Smida, Youssef Ben Marzougui, Basma Driss, Mohamed Onwudiwe, Damian C. Al-Douri, Y. QD Chemistry TA Engineering (General). Civil engineering (General) In this study, the equilibrium ground-state, electronic structure, and optical properties of four chalcofluorides, M2SnX3F2 (M = Sr, Ba and X = S, Se) compounds have been reported using the density functional theory (DFT) based on the generalized gradient approximation (GGA-PBE) functional. The non-covalent interactions have been considered using the dispersion-corrected theory (DFT + D3). The electronic bond structures have shown that the studied compounds are direct semiconductors. Calculated optical band gaps obtained via the DFT + D method are very close to the experimental values. The investigation of the imaginary part of the dielectric function shows the presence of four electronic transitions. The refractive index of the chalcofluorides is decreased with an increase in the energy bandgap (Eg). An intense absorption occurred along the 010 direction, which reached a value of about 2 × 105 cm−1. The highest energy loss is observed along the 010 direction for Ba2SnSe3F2, which has the highest number of total electrons. © 2023, The Tunisian Chemical Society and Springer Nature Switzerland AG. Springer Science and Business Media Deutschland GmbH 2024 Article PeerReviewed Smida, Youssef Ben and Marzougui, Basma and Driss, Mohamed and Onwudiwe, Damian C. and Al-Douri, Y. (2024) Exploring the optoelectronic potential of M2SnX3F2 (M = Sr, Ba; X = S, Se) compounds through first-principles analysis of structural, electronic, and optical properties. Chemistry Africa, 7 (1). 491 – 503. ISSN 2522-5758, DOI https://doi.org/10.1007/s42250-023-00753-w <https://doi.org/10.1007/s42250-023-00753-w>. 10.1007/s42250-023-00753-w
institution Universiti Malaya
building UM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaya
content_source UM Research Repository
url_provider http://eprints.um.edu.my/
topic QD Chemistry
TA Engineering (General). Civil engineering (General)
spellingShingle QD Chemistry
TA Engineering (General). Civil engineering (General)
Smida, Youssef Ben
Marzougui, Basma
Driss, Mohamed
Onwudiwe, Damian C.
Al-Douri, Y.
Exploring the optoelectronic potential of M2SnX3F2 (M = Sr, Ba; X = S, Se) compounds through first-principles analysis of structural, electronic, and optical properties
description In this study, the equilibrium ground-state, electronic structure, and optical properties of four chalcofluorides, M2SnX3F2 (M = Sr, Ba and X = S, Se) compounds have been reported using the density functional theory (DFT) based on the generalized gradient approximation (GGA-PBE) functional. The non-covalent interactions have been considered using the dispersion-corrected theory (DFT + D3). The electronic bond structures have shown that the studied compounds are direct semiconductors. Calculated optical band gaps obtained via the DFT + D method are very close to the experimental values. The investigation of the imaginary part of the dielectric function shows the presence of four electronic transitions. The refractive index of the chalcofluorides is decreased with an increase in the energy bandgap (Eg). An intense absorption occurred along the 010 direction, which reached a value of about 2 × 105 cm−1. The highest energy loss is observed along the 010 direction for Ba2SnSe3F2, which has the highest number of total electrons. © 2023, The Tunisian Chemical Society and Springer Nature Switzerland AG.
format Article
author Smida, Youssef Ben
Marzougui, Basma
Driss, Mohamed
Onwudiwe, Damian C.
Al-Douri, Y.
author_facet Smida, Youssef Ben
Marzougui, Basma
Driss, Mohamed
Onwudiwe, Damian C.
Al-Douri, Y.
author_sort Smida, Youssef Ben
title Exploring the optoelectronic potential of M2SnX3F2 (M = Sr, Ba; X = S, Se) compounds through first-principles analysis of structural, electronic, and optical properties
title_short Exploring the optoelectronic potential of M2SnX3F2 (M = Sr, Ba; X = S, Se) compounds through first-principles analysis of structural, electronic, and optical properties
title_full Exploring the optoelectronic potential of M2SnX3F2 (M = Sr, Ba; X = S, Se) compounds through first-principles analysis of structural, electronic, and optical properties
title_fullStr Exploring the optoelectronic potential of M2SnX3F2 (M = Sr, Ba; X = S, Se) compounds through first-principles analysis of structural, electronic, and optical properties
title_full_unstemmed Exploring the optoelectronic potential of M2SnX3F2 (M = Sr, Ba; X = S, Se) compounds through first-principles analysis of structural, electronic, and optical properties
title_sort exploring the optoelectronic potential of m2snx3f2 (m = sr, ba; x = s, se) compounds through first-principles analysis of structural, electronic, and optical properties
publisher Springer Science and Business Media Deutschland GmbH
publishDate 2024
url http://eprints.um.edu.my/45028/
_version_ 1794548697568116736
score 13.251813

相似書籍