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The FP-LAPW/GAM-MPW1K approach: a reliable abinitio method for calculating the band gap of II-VI semiconductors monochalcogenides

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Abstract

Context

The bandgap of metal monochalcogenides (MMCs) is a key property that governs their physical and chemical properties. Accurate measurement of the bandgap is essential for a range of applications, including optoelectronics and photovoltaics. However, many theoretical approximations fail to accurately calculate the bandgap for MMCs, making it difficult to obtain precise values. This study investigated the suitability of the FP-LAPW/GAM-MPW1K scheme for determining the bandgap of MMCs. The investigation included lattice parameters, bandgap, band structure, and density of states, which were compared against both previous theoretical calculations and available experimental data. The findings of the study indicate that the FP-LAPW/GAM-MPW1K approach accurately calculates the bandgap value of MMCs by efficiently treating d-state electrons. The results are consistent with prior studies, confirming the method's reliability in determining the bandgap of these semiconductors.

Methods

our study used the GAM-MPW1K functional and the full potential linearized augmented plane wave method (FP-LAPW) in the ELK code to calculate the lattice parameters, electronic band structure, and bandgap of ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe compounds in the wurtzite structure. The crystallographic data were obtained from the COD database and the inputs were prepared by CIF2CELL code. The results were visualized using Xmgrace and VESTA software.

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Acknowledgements

The authors confirm that the study was conducted in an ethical and responsible manner. A part of this work was granted access to the HPC ressources of UCI-UFMC (Unité de Calcul intensif of the University FRERES MENTOURI CONSTANTINE1).

Funding

The authors, A. T. and A. M., are affiliated with Constantine 1-Freres Mentouri University, Algeria. The authors declare that this research was conducted for academic purposes and was not influenced by any external funding or organization.

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Authors and Affiliations

  1. Physics Department, Constantine 1-Freres Mentouri University, Constantine, Algeria

    Amor Toumiat

  2. Chemistry Department, Constantine 1-Freres Mentouri University, Constantine, Algeria

    Abdelghani May

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  1. Amor Toumiat
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A. T and A. M. contribute equally in this paper.

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Correspondence to Amor Toumiat.

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Toumiat, A., May, A. The FP-LAPW/GAM-MPW1K approach: a reliable abinitio method for calculating the band gap of II-VI semiconductors monochalcogenides. J Mol Model 29, 297 (2023). https://doi.org/10.1007/s00894-023-05696-0

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