Authors Hadjab, M. ; Guskova, O. ; Bennacer, H. ; Ziane, M.I. ; Larbi, A.H. ; Saeed, M.A.
Title Ground-state properties of p-type delafossite transparent conducting oxides 2H-CuMO2 (M=Al, Sc and Y): DFT calculations
Date 01.08.2022
Abstract In this study, we have investigated physical ground-state properties of three novel semiconductors to address many problems related to the photovoltaic (PV) industry. A computational package (wien2k) based on Density Functional Theory (DFT) is used to study the optical, structural, as well as electronic properties of delafossite transparent conducting oxides CuMO2 (M= Al, Sc and Y). The Full-Potential Linearized Augmented Plan Wave method (FP-LAPW) which is based on DFT has also been employed in this study. To compute the structural and electronic parameters the Local Density Approximation (LDA), Perdew, Burke and Ernzerhof Generalized Gradient Approximation (PBE-GGA) have been utilized as the exchange-correlation term. Furthermore, Tran-Blaha modified Beck–Johnson potential (TB-mBJ) has been utilized to achieve better degree of accuracy in computing the electronic and optical characteristics. The results of the study have also been compared to the previous theoretical and experimental ones. The ternary delafossite transparent conducting oxide compounds can be considered as an alternative material in photovoltaic applications.
Journal Materials Today Communications 32 (2022) 103995

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