2017/01/21 by Ji‐Hui Yang, Ji-Hui Yang, Wyatt K. Metzger +2 · 32 citations
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Acceptor #Advanced Semiconductor Detectors and Materials #Annealing (glass) #Cadmium telluride photovoltaics #Carrier lifetime #Chalcogenide Semiconductor Thin Films #Charge-carrier density #Chemical physics #Chemistry #Computational chemistry #Condensed matter physics #Crystallographic defect #Density functional theory #Doping #Materials science #Optoelectronics #Physics #Quantum Dots Synthesis And Properties #Semiconductor #Silicon #cond-mat.mtrl-sci
paper · pdf · doi:10.1063/1.4986077
published in Applied Physics Letters 111(4) (American Institute of Physics)
arxiv created 2017/01/21 · openalex publication_date 2017/07/24 · openalex created_date 2017/07/31 · arxiv updated 2017/09/13 · openalex updated_date 2026/08/05
Defects play important roles in semiconductors for optoelectronic applications. Common intuition is that defects with shallow levels act as carrier providers and defects with deep levels are carrier killers. Here, taking the Cu defects in CdTe as an example, we show that relatively shallow defects can play both roles. Using first-principles calculation methods combined with thermodynamic simulations, we study the dialectic effects of Cu-related defects on hole density and lifetime in bulk CdTe. Because CuCd can form a relatively shallow acceptor, we find that increased Cu incorporation into CdTe indeed can help achieve high hole density; however, too much Cu can cause significant non-radiative recombination. We discuss strategies to balance the contradictory effects of Cu defects based on the calculated impact of Cd chemical potential, copper defect concentrations, and annealing temperature on lifetime and hole density. These findings advance the understanding of the potential complex defect behaviors of relatively shallow defect states in semiconductors.