Download PDFOpen PDF in browserBand Gap Tailoring of Cu2Se by Chlorine: A First Principles StudyEasyChair Preprint 273817 pages•Date: February 21, 2020AbstractThe main objective of this work is the prediction of optoelectronic properties of Cl doped Cu2Se by FP-(L)APW method which is implemented in WIEN2k code. The structure is optimized by using GGA as exchange-correlation functional. TB-mBJ (Tran-Bhala modified Becke-Johnson) approximation was used for the prediction of the electronic properties of this compound and this choice is motivated by its proven success for this kind of study. The electronic properties have shown the metallic nature. The optoelectronic transitions between the valence band top and the conduction band bottom have been identified by an analysis of the real and imaginary part variations of the dielectric function. Keyphrases: Optoelectronic properties, band structure, density functional theory
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