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

El Hamdaoui, Jawad; Kria, Mohamed; Lakaal, Kamal; El-Yadri, Mohamed; Feddi, El Mustapha; Rejas, Liliana Pedraja; Perez, Laura M.; Diaz, Pablo; Mora-Ramos, Miguel E.; Laroze, David

Abstract

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.

Más información

Título según WOS: ID WOS:000881242000001 Not found in local WOS DB
Título de la Revista: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Volumen: 23
Número: 21
Editorial: MDPI
Fecha de publicación: 2022
DOI:

10.3390/ijms232112785

Notas: ISI