Microscopic optical absorption, analysis, and applications of Famatinite Cu3SbS4

Cu−Sb−S semiconductors are a large group of materials promising for a variety of applications, especially as thinfilm solar cell absorbers. We present first-principles calculations of the optical and electronic properties of Cu3SbS4 in the famatinite structure. The effect of the microscopic properties on macroscopic optical and photovoltaic parameters is analyzed. By splitting the optical properties, we identified microscopically the origin of the high absorption coefficients. It is because of an elevated contribution from S−S and Sb−Sb transitions. In addition, we estimate the macroscopic potential of these compounds for photovoltaic applications obtaining solar cell efficiencies using different spectra. The results indicate the great potential of these materials for photovoltaics