Accurate theoretical bandgap calculations of II-VI semiconductors

2012/01/04 by Imad Khan, Iftikhar Ahmad, Khan, Imad +6
Physics and Astronomy · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Quantum and electron transport phenomena #Semiconductor Quantum Structures and Devices #Strongly Correlated Electrons (cond-mat.str-el) #Surface and Thin Film Phenomena #cond-mat.mtrl-sci #cond-mat.str-el #physics.comp-ph

paper · pdf · doi:10.48550/arxiv.1201.0870

arxiv created 2012/01/04 · openalex publication_date 2012/01/04 · arxiv updated 2012/01/05 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

In this letter we present band gaps of II-VI semiconductors, calculated by the full potential linearized augmented plane wave (FP-LAPW) method with the modified Becke-Johnson (mBJ) potential. The accuracy of the calculated results is assessed by comparing them with the experimentally measured values. After careful analysis of the results presented in this paper, we found that the mBJ potential is very efficient in the predication of the bandgaps of II-VI semiconductors. It is also revealed that the effectiveness of mBJ is based on the proper treatment of the d-orbitals in the highly correlated electron system.

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