Název:	Electronic, optical and thermoelectric properties of new metal-rich homological selenides with palladium–indium: Density functional theory and Boltzmann transport model
Autoři:	Azam, Sikander A. Goumri-Said, Souraya Khan, Saleem Ayaz Kanoun, Mohammed Benali
Citace zdrojového dokumentu:	AZAM, S. A., GOUMRI-SAID, S., KHAN, S. A., KANOUN, M. B. Electronic, optical and thermoelectric properties of new metal-rich homological selenides with palladium–indium: Density functional theory and Boltzmann transport model. Journal of physics and chemistry of solids, 2020, roč. 138, č. MAR 2020. ISSN 0022-3697.
Datum vydání:	2020
Nakladatel:	Elsevier
Typ dokumentu:	článek article
URI:	2-s2.0-85074360203 http://hdl.handle.net/11025/37030
ISSN:	0022-3697
Klíčová slova v dalším jazyce:	Homological selenides Electronic structure Optical properties Thermoelectric properties DFT
Abstrakt v dalším jazyce:	We reported first principles calculations of electronic and related optical and thermoelectric properties of two metal-rich palladium–indium selenides Pd5InSe and Pd8In2Se. Both selenides are found to be metallic and their densities of states at the Fermi energy, N (EF), showed an overlap between the Pd-s/p, In-p and Se-p states. Specific heat coefficients were found 0.52 and 0.743 mJ/mol⋅K2, for Pd5InSe and Pd8In2Se, respectively. Our findings indicate that the linear optical properties have potential use as active photo-catalyst under visible light irradiation. We combined the Boltzmann transport equations with density functional theory to determine the thermoelectric and electrical properties of both compounds. At 300 K, the Seebeck coefficient of Pd8In2Se is larger than Pd5InSe one. Due to their metallic character, both selenides have limited thermoelectric use in their current structures and could be doped to change their electronic structures to narrow semiconductors or semimetallic materials.
Práva:	Plný text není přístupný. © Elsevier
Vyskytuje se v kolekcích:	Články / Articles (RAM) OBD

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