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Current knowledge of the intrinsic defect properties of (CZTS) is limited, which is hindering further improvement of the performance of CZTS-based solar cells. Here, we have performed first-principles calculations for a series of intrinsic defects and defect complexes in CZTS, from which we have the following observations. (i) It is important to control the elemental chemical potentials during crystal growth to avoid the formation of secondary phases such as ZnS, CuS, and . (ii) The intrinsic -type conductivity is attributed to the antisite which has a lower formation energy and relatively deeper acceptor level compared to the Cu vacancy. (iii) The low formation energy of many of the acceptor defects will lead to the intrinsic -type character, i.e., -type doping is very difficult in this system. (iv) The role of electrically neutral defect complexes is predicted to be important, because they have remarkably low formation energies and electronically …