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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 US 2014
Subjects:
Electronic structure
Orthorhombic polychalcogenides
Gold
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/35112
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spelling my.unimap-351122014-06-05T04:50:03Z 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 Electronic structure Orthorhombic polychalcogenides Gold 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 2014-06-05T04:50:03Z 2014-06-05T04:50:03Z 2014-02 Article Journal of Materials Science, vol.49 (3), 2014, pages 1179-1192 1573-4803 (online) 0022-2461 (print) http://dspace.unimap.edu.my:80/dspace/handle/123456789/35112 http://link.springer.com/article/10.1007%2Fs10853-013-7798-3 10.1007/s10853-013-7798-3 en Springer US
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 Electronic structure
Orthorhombic polychalcogenides
Gold
spellingShingle Electronic structure
Orthorhombic polychalcogenides
Gold
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 US
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/35112
_version_ 1643797709889470464
score 13.214268

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