Thermoelectric Properties of Doped-Cu3SbSe4 Compounds: A First-Principles Insight

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.

Description

Title: Thermoelectric Properties of Doped-Cu3SbSe4 Compounds: A First-Principles Insight
Author/s:
  • García Moreno, Gregorio
  • Palacios Clemente, Pablo
  • Cabot, Andreu
  • Wahnón Benarroch, Perla
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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Abstract

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.

Funding Projects

TypeCodeAcronymLeaderTitle
Madrid Regional GovernmentS2013/MAE/2780MADRID-PVUnspecifiedMateriales, dispositivos y tecnología para el desarrollo de la industria fotovoltaica
Government of SpainENE2016-77798-C4-4-RSEHTOP-QCUnspecifiedAprovechamiento de Luz Solar mediante un proceso de dos fotones
Government of SpainENE2016-77798-C4-3-RSEHTOP-NCUnspecifiedAprovechamiento de la energía solar mediante procesos de dos fotones: nanopartículas sensitizadoras de luz

More information

Item ID: 62515
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
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