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J. Korean Ceram. Soc. > Volume 60(2); 2023 > Article
Journal of the Korean Ceramic Society 2023;60(2): 252-260.
doi: https://doi.org/10.1007/s43207-022-00259-0
Analysis of ternary K3Cu3As2 compound for photovoltaic applications using density functional theory
Mwende Mbilo, Robinson Musembi
Department of Physics, Faculty of Science and Technology, University of Nairobi, PO Box 30197, Nairobi 00100, Kenya
Correspondence  Mwende Mbilo ,Email: mwendebilo@students.uonbi.ac.ke
Received: May 25, 2022; Revised: September 23, 2022   Accepted: October 19, 2022.  Published online: November 10, 2022.
Ternary semiconductor materials are attractive compounds for optoelectronic and photovoltaic applications due to their valuable properties. A key challenge in photovoltaics is to develop alternative materials with good incident photon power conversion efficiency to be used as a successor of the first and second-generation solar cell materials. In this paper, the density functional theory calculations have been performed to investigate the structural, electronic, elastic, mechanical, and optical properties of the K3Cu3As2 ternary compound for potential photovoltaic applications. At absolute zero temperature and pressure, the compound was found to exhibit good structural and mechanical stability. The possibility of synthesizing and applicability was affirmed by the ductile and ionic behaviors. The compound was found to be semiconducting with indirect bandgaps of 1.299 eV, 1.217 eV, and 1.156 eV for generalized gradient approximation with the Perdew–Burke–Ernzerhof (PBE, PBEsol) functional and local density approximation respectively. The calculated optical properties showed that the K3Cu3As2 compound is a good ultraviolet–visible (UV–Vis) spectrum absorber, hence its suitability for photovoltaic applications.
Key words: DFT · Structural stability · Bandgap · Optical properties · Photovoltaic applications
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