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Optoelectronic and thermoelectric properties of KAuX5 (X = S, Se): A first principles study

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Main Authors: Wilayat, Khan, Ali Hussain, Reshak, Prof. Dr.
Other Authors: walayat76@gmail.com
Format: Article
Language:English
Published: Springer Verlag 2015
Subjects:
Direct band gap semiconductors
Electronic charge density
Exchange correlation energy
Thermoelectric properties
Online Access:http://dspace.unimap.edu.my:80/xmlui/handle/123456789/39301
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spelling my.unimap-393012015-03-24T05:08:06Z Optoelectronic and thermoelectric properties of KAuX5 (X = S, Se): A first principles study Wilayat, Khan Ali Hussain, Reshak, Prof. Dr. walayat76@gmail.com maalidph@yahoo.co.uk Direct band gap semiconductors Electronic charge density Exchange correlation energy Thermoelectric properties Link to publisher's homepage at http://link.springer.com/ The electronic structure as well as optical and thermoelectric properties of the orthorhombic polychalcogenides of gold KAuX5 (X = S, Se) compounds have been investigated using full-potential linearized augmented plane wave within the framework of the density functional theory (DFT). The local density approximation (LDA), generalized gradient approximation (GGA) by Perdew, Burke and Ernzerhof (PBE), Engel-Vosko generalized gradient approximation (EV-GGA), and the recently modified Becke-Johnson approximation (mBJ) formalism are used for the exchange correlation energy to calculate the total energy. The results show that KAuX5 (X = S, Se) is a direct band gap semiconductor at Γ-Γ point. The total and partial density of states indicate that the states Au-d, S-p, and Se-p of both compounds have strong contributions to valence band in the energy range from-10 up to 0.0 eV. One can notice from electronic charge density that both compounds show greater iconicity and smaller covalency. Optical properties with photon incident energy up to 14.0 eV have been calculated and analyzed. Important transport properties such as Seebeck coefficients as well as thermal and electrical conductivities and effective mass are obtained and discussed in details 2015-03-24T05:08:06Z 2015-03-24T05:08:06Z 2014-02 Article Journal of Materials Science, vol. 49(3), 2014, pages 1179-1192 0022-2461 http://dspace.unimap.edu.my:80/xmlui/handle/123456789/39301 http://link.springer.com/article/10.1007%2Fs10853-013-7798-3 en Springer Verlag
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Direct band gap semiconductors
Electronic charge density
Exchange correlation energy
Thermoelectric properties
spellingShingle Direct band gap semiconductors
Electronic charge density
Exchange correlation energy
Thermoelectric properties
Wilayat, Khan
Ali Hussain, Reshak, Prof. Dr.
Optoelectronic and thermoelectric properties of KAuX5 (X = S, Se): A first principles study
description Link to publisher's homepage at http://link.springer.com/
author2 walayat76@gmail.com
author_facet walayat76@gmail.com
Wilayat, Khan
Ali Hussain, Reshak, Prof. Dr.
format Article
author Wilayat, Khan
Ali Hussain, Reshak, Prof. Dr.
author_sort Wilayat, Khan
title Optoelectronic and thermoelectric properties of KAuX5 (X = S, Se): A first principles study
title_short Optoelectronic and thermoelectric properties of KAuX5 (X = S, Se): A first principles study
title_full Optoelectronic and thermoelectric properties of KAuX5 (X = S, Se): A first principles study
title_fullStr Optoelectronic and thermoelectric properties of KAuX5 (X = S, Se): A first principles study
title_full_unstemmed Optoelectronic and thermoelectric properties of KAuX5 (X = S, Se): A first principles study
title_sort optoelectronic and thermoelectric properties of kaux5 (x = s, se): a first principles study
publisher Springer Verlag
publishDate 2015
url http://dspace.unimap.edu.my:80/xmlui/handle/123456789/39301
_version_ 1643799024624467968
score 13.160551

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