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García Moreno, Gregorio and Palacios Clemente, Pablo and Cabot, Andreu and Wahnón Benarroch, Perla (2018). Thermoelectric Properties of Doped-Cu3SbSe4 Compounds: A First-Principles Insight. "Inorganic Chemistry", v. 57 (n. 12); pp. 7321-7333. ISSN 0020-1669. https://doi.org/10.1021/acs.inorgchem.8b00980.
Title: | Thermoelectric Properties of Doped-Cu3SbSe4 Compounds: A First-Principles Insight |
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Author/s: |
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Item Type: | Article |
Título de Revista/Publicación: | Inorganic Chemistry |
Date: | 2018 |
ISSN: | 0020-1669 |
Volume: | 57 |
Subjects: | |
Freetext Keywords: | Elements, Energy, Electrical conductivity, Theoretical and computational chemistry,Doping |
Faculty: | E.T.S.I. Telecomunicación (UPM) |
Department: | Tecnología Fotónica y Bioingeniería |
Creative Commons Licenses: | Recognition - No derivative works - Non commercial |
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This work reports the first systematic study of the effects of substitutional doping on the transport properties and electronic structure of Cu3SbSe4. To this end, the electronic structures and thermoelectric parameters of Cu3SbSe4 and Cu3Sb1–xMxSe4 (M = Al, Ga, In, Tl, Si, Ge, Sn, Pb, P, As, Bi) were systematically investigated by using density functional theory and the Boltzmann semiclassical transport theory. Substitutional doping at Sb site with IIIA (M = Al, Ga, In, Tl) and IVA (M = Si, Ge, Sn, Pb) elements considerably increases the hole carrier concentration and consequently the electrical conductivity, while doping with M = Bi would be adequate to provide high S values. Changes in calculated thermoelectric parameters are explained based on the effects of the dopant element on the electronic band structure near the Fermi level. We also present an extensive comparison between thermoelectric parameters here calculated and available experimental data. Our results allow us to infer significant insights into the search for new materials with improved thermoelectric performance by modifying the electronic structure through substitutional doping.
Type | Code | Acronym | Leader | Title |
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Madrid Regional Government | S2013/MAE/2780 | MADRID-PV | Unspecified | Materiales, dispositivos y tecnología para el desarrollo de la industria fotovoltaica |
Government of Spain | ENE2016-77798-C4-4-R | SEHTOP-QC | Unspecified | Aprovechamiento de Luz Solar mediante un proceso de dos fotones |
Government of Spain | ENE2016-77798-C4-3-R | SEHTOP-NC | Unspecified | Aprovechamiento de la energía solar mediante procesos de dos fotones: nanopartículas sensitizadoras de luz |
Item ID: | 62515 |
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DC Identifier: | http://oa.upm.es/62515/ |
OAI Identifier: | oai:oa.upm.es:62515 |
DOI: | 10.1021/acs.inorgchem.8b00980 |
Deposited by: | Biblioteca ETSI Telecomunicación |
Deposited on: | 28 Apr 2020 09:32 |
Last Modified: | 28 Apr 2020 09:32 |