Optoelectronic and thermoelectric properties of KAuX5 (X = S, Se): A first principles study
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2014
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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 |
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Universiti Malaysia Perlis |
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| language |
English |
| topic |
Electronic structure Orthorhombic polychalcogenides Gold |
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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 |