Microscopic Analysis and Applications of the Cu(Sb,Bi)S2 High Optical Absorption

Ternary Cu(Sb,Bi)S2 semiconductors are a group of materials with a wide variety of applications, especially photovoltaic. An analysis of the structural, electronic, and optical properties obtained from first-principles is presented. The microscopic justification of the high absorption coefficients is carried out by splitting the optical properties on chemical species contributions according to the symmetry. Focusing on photovoltaic applications, and from first-principles results, the efficiencies for several solar spectra are obtained as a function of the device thickness. This study indicates the great potential of these materials for photovoltaic and other optical devices.