Electron Density and Optoelectronic Properties of Copper Antimony Sulphur Ternary Compounds for Photovoltaic Applications

Design of efficient solar energy-conversion materials has attracted much interest in the last few decades. Among these materials, copper-based semiconducting chalcogenides have been employed as alternatives for copper indium gallium selenide thin-film cells due to their low toxicity and earth-abundant absorber components. In present manuscript, structural, electronic, quantum theory atoms molecules (QTAIM) topological, optical properties ternary chalcogenide CuSbS2, Cu3SbS3, Cu3SbS4 investigated using full potential linear augmented plane wave method. An indirect band gap is observed CuSbS2 with Eg = 1.18 eV a direct found 1.28 1.0 eV, respectively. The valence maximum are mainly predominated by strong Cu-3d S-3p orbitals hybridization. conduction Cu3SbS3 characterized Sb-5p orbital mixing. However, dominated mixing Sb-5s orbitals. It that Cu-S Sb-S bonds lie transit closed-shell zone, between typical ionic covalent bonds, being more nature covalent. terms absorption coefficient, extinction refractive index, reflectivity investigated. probably less suitable application than chemical seemingly polarizable, assumed from QTAIM analysis, which seems be correlated lower coefficient.