Abstract: Defect control of semiconductors is critical to the photoelectric conversion efficiency of solar cells, because the defect and doping directly determine the carrier distribution, concentration, charge transfer and non-radiative recombination of photogenerated carriers. The defect types, structures and properties are complicated in the real semiconductors, which makes experimental characterization difficult, in particular to the point defects. In this review, we firstly introduce the approaches of defect calculation based on the first-principles calculations, and take a series of typical solar cell materials, including CdTe, Cu(In/Ga)Se2, Cu2ZnSnS(Se)4 and CH3NH3PbI3 as examples, elucidating computations are also to understand and help control the defect properties of solar cell materials in practical ways.

Keywords: 
• solar cell materials /
• semiconductor /
• defect /
• first-principles calculation