Abstract
Based on the first-principles method, the electronic structure, mechanical and optical properties of α-Cu2S are studied. The results show that the optimized structural parameters are in good agreement with the experimental value. The energy band structure and density of states of α-Cu2S is obtained by calculation and analysis. The mechanical properties such as bulk modulus, shear modulus, Young's modulus and Poisson's ratio are calculated at different pressures. At last, the dielectric function, refractive index, absorption coefficient and reflectivity of α-Cu2S is analyzed. It was found that α-Cu2S is a direct bandgap with a band gap of 1.2 eV and has good potential for optoelectronic applications.
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