Understanding of defect physics in polycrystalline photovoltaic materials

The performance of thin-film solar cells is influenced by the quality of interfaces and formation of defects such as point defects, stacking faults, twins, dislocations, and grain boundaries. It is important to understand the defect physics so that appropriate methods may be developed to suppress the formation of harmful defects. Here, we review our understanding of defect physics in thin-film photovoltaic (PV) materials such as Si, CdTe, Cu(In, Ga)Se₂ (CIGS), Cu₂ZnSnSe₂ (CZTSe), and Cu₂ZnSnS₂ (CZTS) using the combination of nanoscale electron microscopy characterization and density-functional theory (DFT). Although these thin-film PV materials share the same basic structural feature - diamond structure based - the defect physics in them could be very different. Some defects, such as stacking faults and special twins, have similar electronic properties in these thin-film materials. However, some other defects, such as grain boundaries and interfaces, have very different electronic properties in these materials. For example, grain boundaries produce harmful deep levels in Si and CdTe, but they do not produce significant deep levels in CIGS, CZTSe, and CZTS. These explain why passivation is critical for Si and CdTe solar cells, but is less important in CIS and CZTS solar cells. We further provide understanding of the effects of interfaces on the performance of solar cells made of these PV materials.