Issue 71, 2019

Theoretical investigation on the promotion of second harmonic generation from chalcopyrite family AIGaS2 to AIIGa2S4

Abstract

The chalcopyrite structure is a rich source for the exploration of new IR materials. However, not all of the compounds with a chalcopyrite-type structure exhibit satisfactory optical properties, which may originate from their different microstructure features. In this work, we selected four classical chalcopyrite materials, AIGaS2 (AI = Ag, Cu) with normal structures and AIIGa2S4 (AII = Zn, Hg) with defect structures, to study their electronic structures, optical properties including the contribution of ions and ion groups to their band gaps, SHG responses and birefringences by the first-principles method. The results uncover that the different band gaps are mainly caused by the d orbitals of A* (A* = AI, AII)-site atoms and dp hybridizations between the A*-site and S atoms. In addition, the more powerful covalent bonds of AII–S and Ga–S in the AIIGa2S4 lead to the larger SHG responses of ZnGa2S4 and HgGa2S4. For the birefringences, the sizes of the A*-site atoms make sense, namely larger size will lead to higher distortion of tetrahedra, then result in large birefringences. All the above analyses conclude that the A*-site atoms in the chalcopyrite structures play a modulation role in determining the optical properties.

Graphical abstract: Theoretical investigation on the promotion of second harmonic generation from chalcopyrite family AIGaS2 to AIIGa2S4

Supplementary files

Article information

Article type
Paper
Submitted
04 Nov 2019
Accepted
11 Dec 2019
First published
17 Dec 2019
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2019,9, 41861-41867

Theoretical investigation on the promotion of second harmonic generation from chalcopyrite family AIGaS2 to AIIGa2S4

A. Yalikun, M. Lee and M. Mamat, RSC Adv., 2019, 9, 41861 DOI: 10.1039/C9RA09109B

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