First Principles Calculations of Getchellite AsSbS3 in Bulk and Monolayer Structures. Issue 3 (13th January 2023)

• Record Type: Journal Article
• Authors: Lazaar, Koussai; Gueddida, Saber; Pascale, Fabien; Said, Moncef; Lebègue, Sébastien
• Is Part Of: Physica status solidi. Volume 260:Issue 3(2023)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2023-01-13
• Subjects: 2D materials -- density‐functional theory -- getchellite; Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.202200592
• Languages: English
• ISSNs: 0370-1972

Abstract

Abstract : Herein, periodic density‐functional theory calculations for both bulk and monolayer structures of the getchellite (AsSbS3 ) compound are reported. The experimental crystal structure is modelled with partial occupations by using a supercell, the resulting structure being found to be dynamically stable. The Perdew–Burke–Ernzerhof (PBE) and Heyd–Scuseria–Ernzerhof (HSE) calculations show that AsSbS3 is a semiconductor with an indirect bandgap of 1.62 and 2.30 eV for the bulk structure, and of 1.90 and 2.64 eV for the monolayer. Also, it is identified that the conduction band minimum is mostly due to the contribution of p ‐As, p ‐Sb, and s ‐S orbitals, while the valence band maximum corresponds mainly to the contribution of p ‐S orbitals. Abstract : The results herein show that both bulk and monolayer structures of AsSbS3 are indirect bandgap semiconductors. Their bandgap values are consistent with experimental values reported in the literature. The findings offer useful recommendations for designing future high‐performance photovoltaic and optoelectronic devices.