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 | |
| Categoría OCDE |
Bioquímica y Biología Molecular
Química
Multidisciplinar
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| Materias |
termoeléctrico
kesterita
DFT
CZGS
termodinámico
movilidad
PROPIEDADES ÓPTICAS
NANOCRISTALES
PREDICCIÓN
GGA
MBJ
|
| 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
|
cienciaabierta.ufro.cl
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