The investigation of crystal structure, elastic and optoelectronic properties of CuSbS 2 and CuBiS 2 compounds for photovoltaic applications

摘要

AbstractThe crystal structures, electronic, elastic and optical properties of the ternary compounds CuSbS2and CuBiS2have been investigated by using the full-potential linear augmented plane wave (FP-LAPW) method. From this study, it is found that the compounds CuSbS2and CuBiS2have indirect band gap energies which are calculated with the mBJ potential as 1.28 and 1.05?eV, respectively. CuSbS2crystallizes in an orthorhombic structure, with thePnmaspace group, the lattice parameters are a?=?6.018??, b?=?3.795?? and c?=?14.495??, CuBiS2has also an orthorhombic structure, with the space groupPnmaand the lattice parameters a?=?6.134??, b?=?3.911?? and c?=?14.548??, which are used in our calculations. Optical parameters, such as dielectric constant, refractive index and reflectivity are calculated and analyzed. Elastic properties are also investigated for the first time. The results demonstrated that the compounds CuSbS2and CuBiS2have the potential to be used for photovoltaic applications.Highlights?Electronic and optical properties are investigated by using modified Becke–Johnson(mBJ) potential.?Elastic properties are studied for the first time.?The Cu(Sb,Bi)S2compounds exhibit an indirect band gap.]]>