2017/08/31 by Mauricio A. Flores, Walter Orellana, Eduardo Menéndez‐Proupin +1 · 17 citations
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Acceptor #Advanced Semiconductor Detectors and Materials #Atomic physics #Cadmium telluride photovoltaics #Chalcogenide Semiconductor Thin Films #Chemistry #Compensation (psychology) #Condensed matter physics #Crystallography #Doping #Electronic and Structural Properties of Oxides #Materials science #Optoelectronics #Physics #Quantum mechanics #Supercell #Valence (chemistry) #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.96.134115
published in Physical review. B./Physical review. B 96(13) (American Physical Society) · 5 pages
arxiv created 2017/10/05 · openalex publication_date 2017/10/18 · arxiv updated 2017/10/20 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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\ensuremath-VTe) complexes.