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Studies on structural, electronic and optical properties of nonlinear optical material Li-In-Se and Li-In-Te under high pressure
  • Youchun Wang,
  • Hui Xie
Youchun Wang
Linyi University
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Hui Xie
Hebei Normal University for Nationalities
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Abstract

The first-principle calculations is performed to search for the candidate stable structures for Li-In-Se and Li-In-Te system below 100 GPa for exploring nonlinear optical materials. A new structure with semiconductor properties has been successfully predicted, namely R-3m LiInSe2, may be a potential nonlinear optical material. At the same time, the electronic and optical properties confirm that the band gap of Pna21 LiInSe2 is increasing under pressure, indicating that the optical damage threshold is increasing, which provides a new idea for improving the nonlinear optical properties of materials. In addition, the study of bonding properties shows that In atom exhibits negative valence state in the structure with high pressure or increased Li atom content, which is similar to Ga atom.
05 Aug 2022Submitted to International Journal of Quantum Chemistry
05 Aug 2022Submission Checks Completed
05 Aug 2022Assigned to Editor
11 Aug 2022Reviewer(s) Assigned
11 Aug 2022Review(s) Completed, Editorial Evaluation Pending
11 Aug 2022Editorial Decision: Revise Minor
21 Aug 20221st Revision Received
23 Aug 2022Submission Checks Completed
23 Aug 2022Assigned to Editor
23 Aug 2022Reviewer(s) Assigned
03 Oct 2022Review(s) Completed, Editorial Evaluation Pending
Published in SSRN Electronic Journal. 10.2139/ssrn.4147632