Abstract
Thioborates compounds are receiving increasing attention due to their numerous optical applications. In this work, we present a theoretical prediction of physical properties of CuBS2 and AgBS2 compounds by mean the density functional theory using the pseudo potential plane-wave method implemented in ABINIT and CASTEP codes. We investigated the structure stability and other ground state properties. The dynamical stability is also discussed from the phonon dispersion for the new hypothetical phase. We used the hybrid functional to estimate the band gap. Moreover, we present the optical anisotropy and nonlinear optical properties, both studied compounds have wide band gap, adequate optical birefringence and good second order NLO coefficients, which make them potential candidates for NLO applications.
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