Studies on structural, electronic and optical properties of nonlinear
optical material Li-In-Se and Li-In-Te under high pressure
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.