First Principles Calculations of Getchellite AsSbS 3 in Bulk and Monolayer Structures

Herein, periodic density‐functional theory calculations for both bulk and monolayer structures of the getchellite (AsSbS 3 ) compound are reported. The experimental crystal structure is modelled with partial occupations by using a supercell, the resulting structure being found to be dynamically stab...

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Bibliographic Details
Published in:physica status solidi (b) 2023-03, Vol.260 (3)
Main Authors: Lazaar, Koussai, Gueddida, Saber, Pascale, Fabien, Said, Moncef, Lebègue, Sébastien
Format: Article
Language:English
Subjects:
Chemical Sciences
or physical chemistry
Theoretical and
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Summary:Herein, periodic density‐functional theory calculations for both bulk and monolayer structures of the getchellite (AsSbS 3 ) 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 AsSbS 3 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.
ISSN:0370-1972
1521-3951
DOI:10.1002/pssb.202200592