Theoretical investigation on the promotion of second harmonic generation from chalcopyrite family A^IGaS₂ to A^IIGa₂S₄.

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, A^IGaS₂ (A^I = Ag, Cu) with normal structures and A^IIGa₂S₄ (A^II = 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* = A^I

SUBMITTER: Yalikun A 

PROVIDER: S-EPMC9076573 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature