Doping Limits of Phosphorus, Arsenic, and Antimony in CdTe

Chatratin, Intuon; Dou, Baoying; Wei, Su-Huai; Janotti, Anderson

doi:10.1021/acs.jpclett.2c03233

Doping Limits of Phosphorus, Arsenic, and Antimony in CdTe

Journal Article · Mon Jan 02 23:00:00 EST 2023 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.2c03233· OSTI ID:1922429

Chatratin, Intuon ^[1]; Dou, Baoying ^[2]; ^[2]; ^[3]

Univ. of Delaware, Newark, DE (United States); University of Delaware
Beijing Computational Science Research Center (China)
Univ. of Delaware, Newark, DE (United States)

Low p-type doping is a limiting factor to increase CdTe thin-film solar-cell efficiency toward the theoretical Shockley-Queisser limit of 33%. Previous calculations predict relatively high ionization energies for group-V acceptors (P, As, and Sb) and they are plagued by self-compensation, forming AX-centers, severely limiting hole concentration. However, recent experiments on CdTe single crystals indicate a much more favorable scenario, where P, As, and Sb behave as shallow acceptors. Using hybrid functional calculations, we solve this puzzle by showing that the ionization energies significantly decrease with the supercell size. When including the effects of spin-orbit coupling and extrapolating the results to the dilute limit, we find these impurities behave as hydrogenic-like shallow acceptors, and AX-centers are unstable and do not limit ptype doping. We address the differences between our results and previous theoretical predictions and show that our ionization energies predict hole concentrations that agree with recent temperature-dependent Hall measurements.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Delaware, Newark, DE (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division

Grant/Contract Number:: EE0009344; AC02-05CH11231

OSTI ID:: 1922429

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 1 Vol. 14; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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