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First-principles study on optoelectronic properties for caswellsilverite mixed metal oxide MgZnO
* 1, 2 , 3 , 4 , 5 , 5 , 2, 6
1  Department of Electronics, Faculty of Technology, Mohamed Boudiaf University of M'sila, M'sila, Algeria
2  Leibniz Institute of Polymer Research Dresden Institute of Theory of Polymers, 01069 Dresden, Germany
3  École Supérieur en Génie Électrique et Énergétique d'Oran (ESGEE), Oran 31000, Algeria
4  Department of Electronics, Faculty of Technology, Mohamed Boudiaf University of M’sila, M'sila, Algeria
5  Department of Electronics , Faculty of Technology, Mohamed Boudiaf University of M’sila, M'sila, Algeria
6  Technische Universität Dresden, Dresden Center for Computational Materials Science (DCMS), 01062 Dresden, Germany
Academic Editor: Santosh Kumar

Abstract:

In this work, we investigated the optoelectronic properties of MgZnO using density functional theory based on linear augmented plane wave (FP-LAPW) method. To deal with the exchange-correlation potential for total energy calculations, the LDA and GGA approximations were used. In addition, the modified Becke Johnson (TB-mBJ) approach, which successfully corrects the band gap problem, was used for the band structure calculations. The calculated lattice constants and band gap values for this compound are in good agreement with available theoretical data. As well as the dielectric function and the absorption coefficient are calculated to get the optical parameters. The achieved results indicate that this material is particularly interesting for photovoltaic conversion applications.

Keywords: ab initio, DFT, optical parameters, solar cells

 
 
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