Computational evaluation of optoelectronic, thermodynamic and electron transport properties of CuYZ2 (Z= S, Se and Te) chalcogenides semiconductors
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Date
2022
Journal Title
Journal ISSN
Volume Title
Publisher
UNIVERSITE MSILA
Abstract
Due to their useful physical properties, copper-based chalcogenides materials are recently promising for
numerous emerging technological fields. In photovoltaics, discovering and designing suitable materials for solar
cells is a primary technical challenge. The structural, electrical, optical, and thermoelectric properties for both
CuYSe2 and CuYTe2 in the hexagonal phase, as well as CuYS2 in the orthorhombic phase have been investigated
using a numerical Full Potential-Linearized Augmented Plane Wave (FP-LAPW) technique based on Density
Functional Theory (DFT).
To compute the structural properties, both, the local density approximation (LDA) and the generalized
gradient approximation (PBE-GGA) were used as exchange-correlation potentials. On the other hand, the
modified Becke-Johnson (mBJ) was used to compute the optoelectronic, properties with higher degree of precision. Our calculations revealed that these three compounds have indirect band gaps in the range of 0.6 eV–2.1
eV. Moreover, numerous thermoelectric qualities of the investigated compounds estimated as a function of
chemical energy at different temperatures using the semi-local Boltzmann transport theory, whereby the findings
exhibit a higher Seebeck coefficient for CuYS2 compared to CuYZ2(Z = Se and Te) up to 2.7 mV/K for CuYS2 at
300 K, with acceptable values of thermal and electronic conductivity. The quasi-harmonic model is used to
examine thermodynamic properties such as heat capacity at constant pressure and volume, entropy, Debye
temperature, and thermal expansion coefficient under both pressure and temperature influences. As a result of
this study, CuYS2, CuYSe2 and CuYTe2 are promising materials for optoelectronic devices, especially as photovoltaic materials in solar cells.
Description
Keywords
TB-mBJ Seebeck coefficient Electrical and thermal conductivity coefficients Dielectric function Absorption coefficient Reflectivity Heat capacity Thermal expansion coefficient