A predicted non-layered phase of In2Se3 by first principles

In2Se3 is an important compound having a complex phase diagram. In this work, we found a non-layered phase of In2Se3 with the help of the particle swarm optimization method. Studies indicate that this phase is dynamically stable. It is an indirect band gap semiconductor with a gap of 2.36 eV. Calcul...

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Bibliographic Details
Published in:Solid state communications 2021-02, Vol.325, p.114159, Article 114159
Main Authors: Lv, Shi-Jie, Yin, Geng-Xin, Cui, Hong-Ling, Wang, Hai-Yan
Format: Article
Language:English
Subjects:
Elastic property
Electronic property
First principles calculation
Optical material
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Summary:In2Se3 is an important compound having a complex phase diagram. In this work, we found a non-layered phase of In2Se3 with the help of the particle swarm optimization method. Studies indicate that this phase is dynamically stable. It is an indirect band gap semiconductor with a gap of 2.36 eV. Calculated elastic constants imply that it is mechanically stable with elastic anisotropy. It has a low bulk modulus and Debye temperature despite of its non-layered structure. There are five strong peaks in the simulated infrared absorption spectrum and the corresponding vibrational modes are presented. Born effective charges and dielectric constants are obtained and discussed. The computed birefringence indicates that it might be a potential nonlinear optical crystal. •A non-layered In2Se3 with dynamical and mechanical stability is predicted.•It is an indirect band gap semiconductor formed by Se-linked tetrahedrons.•Computed birefringence indicates its possible use as nonlinear optical crystal.
ISSN:0038-1098
1879-2766
DOI:10.1016/j.ssc.2020.114159