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

Band Gap Density of States Formation Energy GAM-MPW1K functional Monochalcogenides

Journal

Journal of molecular modeling

ISSN: 0948-5023

Titre abrégé: J Mol Model

Pays: Germany

ID NLM: 9806569

Informations de publication

Date de publication:
28 Aug 2023

Historique:

received: 13 04 2023

accepted: 16 08 2023

medline: 28 8 2023

pubmed: 28 8 2023

entrez: 28 8 2023

Statut: epublish

Résumé

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. 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.

Identifiants

DOI: 10.1007/s00894-023-05696-0 PMID: 37639156

pubmed: 37639156

doi: 10.1007/s00894-023-05696-0

pii: 10.1007/s00894-023-05696-0

doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

Pagination

297

Informations de copyright

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