Electronic and optical properties of CuSbS2 monolayer as a direct band gap semiconductor for optoelectronics

This work aims to explore the enrich structural, optoelectronic properties of CuSbS2 monolayer using Tran and Blaha modified Becke-Johnson (TB-mBJ) potential within WIEN2k code. The calculated bandgap from the electronic band structure is found to be 0.75 eV, which is direct bandgap in nature. From the partial density of states (PDOS), the conduction band minimum (CBM) is formed mainly with the contribution of Cu-d and Sb-p states, whereas the valance band maximum (VBM) is formed by Cu-d and S-p states. The calculated effective mass of electrons (me*) and holes (mh*) are 0.38 and 0.4 respectively. Thus, CuSbS2 monolayer showed direct bandgap with optical absorption coefficient > 10−4 cm−1, which makes it suitable candidate for the solar cells.