A First principles investigation for structural and optoelectronic properties of oxygen functionalized ScBiS3 monolayer

In the present research work, structural, electronic, and optical properties of oxygen functionalized 2D ScBiS 3 monolayer have been carried out by using the first principles calculations. Both SBiS 3 O (single side functionalization) and ScBiS 3 O 2 (double side functionalization) monolayer have st...

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Bibliographic Details
Published in:Interactions (Cham, Switzerland) Vol. 245; no. 1; p. 133
Main Authors: Desai, Riddhi, Naik, Yashasvi, Parmar, P. R., Thakor, P. B.
Format: Journal Article
Language:English
Published: Cham Springer International Publishing 01.12.2024
Springer Nature B.V
Subjects:
Approximation
Atomic
Condensed Matter Physics
Crystal structure
Energy
Energy gap
First principles
Hadrons
Heavy Ions
Investigations
Molecular
Monolayers
Nuclear Physics
Optical and Plasma Physics
Optical properties
Optoelectronic devices
Oxygen
Physics
Physics and Astronomy
Surfaces and Interfaces
Thin Films
Opto-electronic properties
First principles calculation
monolayer
2D ScBiS
Functionalization
ISSN:3005-0731, 3005-0731
Online Access:Get full text
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Summary:In the present research work, structural, electronic, and optical properties of oxygen functionalized 2D ScBiS 3 monolayer have been carried out by using the first principles calculations. Both SBiS 3 O (single side functionalization) and ScBiS 3 O 2 (double side functionalization) monolayer have stable hexagonal structure. The ScBiS 3 monolayer has indirect bandgap of 1.95 eV. The oxygen functionalization on the ScBiS 3 monolayer reduce the electronic bandgap remarkably. The ScBiS 3 O and ScBiS 3 O 2 monolayers possess electronic bandgap of 1.075 eV and 0.32 eV respectively. The monolayer ScBiS 3 with and without oxygen functionalization shows optical absorption in the visible and ultraviolet region, which suggest its potential application in nanoscale optoelectronic devices.
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ISSN:3005-0731
3005-0731
DOI:10.1007/s10751-024-01964-4