Computational study of the structural, optoelectronic and thermoelectric properties of scandium-based ternary chalcogenides XScSe2 (X = Li, Rb) for applications in photovoltaic cell
Rabail Fatima, R. M. Arif Khalil, Muhammad Iqbal Hussain, Fayyaz Hussain
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引用次数: 0
Abstract
In the current study, the first principle technique that depends exclusively on density functional theory is used to explore the structural, optoelectronic and thermoelectric properties of scandium-based ternary chalcogenides XScSe2 (X = Li, Rb). The Full Potential Linearly Augmented Plane Wave (LAPW) method accompanied by PBE-GGA functional is used to determine the optimized lattice parameters of both chalcogenides. The valence band maxima (VBM) and conduction band minima (CBM) occur at the same wave vector having a significant direct band gap such as 1.42 eV for LiScSe2 and 1.54 eV for RbScSe2 leading to their semiconductor behavior. The results of the partial density of states (PDOS) of the considered substances reflect that 2s states of lithium, 3d states of each Rb and Sc, and 4p orbitals of Se are mainly responsible for the rise in electronic conductivity. The optical results show that these chalcogenides exhibit a significant rise in absorptivity and optical conductivity in the UV energy region when the photons are incident upon, where low reflectivity is noticed. The thermoelectric (TE) properties are also investigated through the BoltzTraP to understand the semi-classical Boltzmann transport theory. These results are prospective and provide a novel path for researchers to explore their potential applications in optoelectronic as well as thermoelectric devices.
期刊介绍:
he Journal of Computational Electronics brings together research on all aspects of modeling and simulation of modern electronics. This includes optical, electronic, mechanical, and quantum mechanical aspects, as well as research on the underlying mathematical algorithms and computational details. The related areas of energy conversion/storage and of molecular and biological systems, in which the thrust is on the charge transport, electronic, mechanical, and optical properties, are also covered.
In particular, we encourage manuscripts dealing with device simulation; with optical and optoelectronic systems and photonics; with energy storage (e.g. batteries, fuel cells) and harvesting (e.g. photovoltaic), with simulation of circuits, VLSI layout, logic and architecture (based on, for example, CMOS devices, quantum-cellular automata, QBITs, or single-electron transistors); with electromagnetic simulations (such as microwave electronics and components); or with molecular and biological systems. However, in all these cases, the submitted manuscripts should explicitly address the electronic properties of the relevant systems, materials, or devices and/or present novel contributions to the physical models, computational strategies, or numerical algorithms.