Repositorio UFRO · Omeka S

Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu2ZnGeS4

Primer Autor	Perez, Laura M.
Co-autores	El Hamdaoui, Jawad Kria, Mohamed Lakaal, Kamal El-Yadri, Mohamed Feddi, El Mustapha Rejas, Liliana Pedraja Diaz, Pablo Mora-Ramos, Miguel E. Laroze, David
Título	Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu2ZnGeS4
Editorial	MDPI
Revista	INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Lenguaje	en
Resumen	The kesterite Cu2ZnGeS4 (CZGS) has recently gained significant interest in the scientific community. In this work, we investigated the thermodynamic and thermoelectric properties of CZGS by employing the first-principals calculation in association with the quasi-harmonic approximation, Boltzmann transport theory, deformation potential theory, and slack model. We obtained a bandgap of 2.05 eV and high carrier mobility. We found that CZGS exhibits adequate thermoelectric properties as a promising material for thermoelectric applications. The calculated Seebeck coefficient at room temperature is 149 mu V.K-1. We also determined the thermal and electrical conductivity, the power factor, and the figure of merit. In addition, the thermodynamic properties such as Debye temperature, entropy, and constant volume heat capacity are estimated. According to our results, it is concluded that the Slack model fails to provide correct values for lattice thermal conductivity in this material.
Tipo de Recurso	artículo original
Description	L.M.P. acknowledges partial financial support from ANID through Convocatoria Nacional Subvencion a Instalacion en la Academia Convocatoria Ano 2021, Grant SA77210040. D.L. acknowledges partial financial support from Centers of Excellence with BASAL/ANID financing, AFB180001, CEDENNA. M.E.M.R. is grateful to Mexican CONACYT for support through research grant CB No. A1-S8218. LMP reconoce el apoyo financiero parcial de la ANID a través de la Convocatoria Nacional Subvención a Instalación en la Academia Convocatoria Año 2021, Subvención SA77210040. D.L. Reconoce apoyo financiero parcial de Centros de Excelencia con financiamiento BASAL/ANID, AFB180001, CEDENNA. M.E.M.R. agradece al CONACYT mexicano por el apoyo a través de la beca de investigación CB No. A1-S8218.
doi	10.3390/ijms232112785
Formato Recurso	PDF
Palabras Claves	thermoelectric kesterite DFT CZGS thermodynamic mobility OPTICAL-PROPERTIES NANOCRYSTALS PREDICTION GGA MBJ
Ubicación del archivo	http://dx.doi.org/10.3390/ijms232112785
Categoría OCDE	Bioquímica y Biología Molecular Química Multidisciplinar
Materias	termoeléctrico kesterita DFT CZGS termodinámico movilidad PROPIEDADES ÓPTICAS NANOCRISTALES PREDICCIÓN GGA MBJ
Disciplinas de la OCDE	Física de la Materia Condensada Otras Especialidades de la Física Ingeniería de los Materiales
Título de la cita (Recomendado-único)	Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu2ZnGeS4
Identificador del recurso (Mandatado-único)	artículo original
Versión del recurso (Recomendado-único)	version publicada
License	CC BY 4.0
Condición de la licencia (Recomendado-repetible)	CC BY 4.0
Derechos de acceso	acceso abierto
Access Rights	acceso abierto
Referencia del Financiador (Mandatado si es aplicable-repetible)	ANID SA77210040 ANID AFB180001 CONACYT A1-S8218
Id de Web of Science	WOS:000881242000001