First-principles calculation to investigate the influence of shear deformation on the electronic structure and optical properties of hydrogenated silicene

[Display omitted] •Hydrogenated silicene can still remain stable under the action of shear deformation.•Shear deformation significantly affects the energy band structure characteristics of hydrogenated silicene.•Shear deformation improves the luminous efficiency of the system. The CASTEP program bas...

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Veröffentlicht in:Computational and theoretical chemistry 2022-01, Vol.1207, p.113506, Article 113506
Hauptverfasser: Yao, Yongde, Liu, Guili
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Sprache:eng
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Zusammenfassung:[Display omitted] •Hydrogenated silicene can still remain stable under the action of shear deformation.•Shear deformation significantly affects the energy band structure characteristics of hydrogenated silicene.•Shear deformation improves the luminous efficiency of the system. The CASTEP program based on density functional theory was used to study the effect of shear deformation on the structure, electronic and optical properties of hydrogenated silicene. The calculation results show that the hydrogenated silicene can still remain stable under the action of shear deformation. After the hydrogenation of silicene, the forbidden band width increases to 2.204 eV, and the electrical conductivity is significantly improved. Shear deformation significantly affects the energy band structure characteristics of hydrogenated silicene. The resulting band gap gradually decreases as the deformation increases. The shear deformation causes the red shift of the imaginary part of the dielectric function of the hydrogenated silicene to the direction of lower energy. Shear deformation improves the luminous efficiency of the system. The peak range of the reflection spectrum gradually widens with the increase of the deformation. These properties may be applied to optoelectronic devices in the future.
ISSN:2210-271X
DOI:10.1016/j.comptc.2021.113506