Review on first-principles study of defect properties of CdTe as a solar cell absorber

CdTe is one of the leading materials for high-efficiency, low-cost, and thin-film solar cells. In this work, we review the recent first-principles study of defect properties of CdTe and present that: (1) When only intrinsic defects are present, p-type doping in CdTe is weak and the hole density is low due to the relatively deep acceptor levels of Cd vacancy. (2) When only intrinsic defects present, the dominant non-radiative recombination center in p-type CdTe is $T{e}_{Cd}^{2+},$ which limits the carrier lifetime to be around 200 ns. (3) Extrinsic p-type doping in CdTe by replacing Te with group V elements generally will be limited by the formation of AX centers. This could be overcome through a non-equilibrium cooling process and the hole density can achieve ${10}^{17}{cm}^{-3}.$ However, the long-term stability will be a challenging issue. (4) Extrinsic p-type doping by replacing Cd with alkaline group I elements is limited by alkaline interstitials and a non-equilibrium cooling process can efficiently enhance the hole density to the order of ${10}^{17}{cm}^{-3}.$ (5) Cu and Cl treatments are discussed. In bulk CdTe, Cu can enhance p-type doping, but Cl is found to be unsuitable for this. Both Cu and Cl show segregation at grain boundaries, especially at those with Te–Te wrong bonds. (6) External impurities are usually incorporated by diffusion. Therefore, the diffusion processes in CdTe are investigated. We find that cation interstitial (Na_i, Cu_i) diffusion follows relatively simple diffusion paths, but anion diffusion (Cl_i, P_i) follows more complicated paths due to the degenerated defect wavefunctions. (topical review)