Optoelectronic and photocatalytic behaviour of a type-II GaAlS2/HfS2heterostructure:ab initiostudy.
Nanotechnology
; 35(31)2024 May 17.
Article
em En
| MEDLINE
| ID: mdl-38670075
ABSTRACT
Theoretical examination based on first principle computation has been conducted for van der Waals heterostructure (vdwHS) GaAlS2/HfS2including structural, optoelectronic and photocatalytic characteristics. From the adhesion energy calculation, the AB configuration of GaAlS2/HfS2vdwHS is the most stable. A type-II GaAlS2/HfS2vdwHS is a dynamically and thermally stable structure. The band edge position, projected band, and projected charge densities verify the type-II alignment of GaAlS2/HfS2vdwHS. For GaAlS2/HfS2, GaAlS2is acting as a donor and HfS2is acting as an acceptor ensured by the charge density difference plot. The electron localized function validates the weak van der Waals interaction between GaAlS2and HfS2. The GaAlS2/HfS2vdwHS possess an indirect bandgap of 1.54 eV with notable absorption in the visible range. The findings assure that the GaAlS2/HfS2vdwHS is an efficient photocatalyst for pH 4-8. The band alignment of GaAlS2/HfS2is suitable for Z-scheme charge transfer. The strain influenced band edge suggests that the GaAlS2/HfS2vdwHS remains photocatalytic for strain-4%to+6%in both cases of uniaxial and biaxial strains.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Nanotechnology
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Índia
País de publicação:
Reino Unido