Flores, M.A.Orellana, W.Menéndez-Proupin, E.2018-06-252018-06-252017Physical Review B, 96(13), art. no. 1341152469-9950DOI: 10.1103/PhysRevB.96.134115http://repositorio.unab.cl/xmlui/handle/ria/6170Indexación: Scopus.We investigate the self-compensation mechanism in phosphorus-doped CdTe. The formation energies, charge transition levels, and defect states of several P-related point defects susceptible to cause self-compensation are addressed by first-principles calculations. Moreover, we assess the influence of the spin-orbit coupling and supercell-size effects on the stability of AX centers, which are believed to be responsible for most of the self-compensation. We report an improved result for the lowest-energy configuration of the P interstitial (Pi) and find that the self-compensation mechanism is not due to the formation of AX centers. Under Te-rich growth conditions, (Pi) exhibits a formation energy lower than the substitutional acceptor (PTe) when the Fermi level is near the valence band, acting as compensating donor, while, for Cd-rich growth conditions, our results suggest that p-type doping is limited by the formation of (PTe-VTe) complexes.enPreprint