Optoelectronic and thermoelectric properties of KAuX5 (X = S, Se): A first principles study
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2015
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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 |
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| language |
English |
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Direct band gap semiconductors Electronic charge density Exchange correlation energy Thermoelectric properties |
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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 |