Self-compensation in chlorine-doped CdTe

Walter Orellana, Eduardo Menéndez-Proupin, Mauricio A. Flores

Resultado de la investigación: Article

Resumen

Defect energetics, charge transition levels, and electronic band structures of several Cl-related complexes in CdTe are studied using density-functional theory calculations. We investigate substitutional chlorine (ClTe and ClCd) and complexes formed by ClTe with the cadmium vacancy (ClTe-VCd and 2ClTe-VCd) and the TeCd antisite (ClTe-TeCd). Our calculations show that none of the complexes studied induce deep levels in the CdTe band gap. Moreover, we find that ClTe-VCd and ClTe are the most stable Cl-related centers in n-type and p-type CdTe, under Te-rich growth conditions, showing shallow donor and acceptor properties, respectively. This result suggests that the experimentally-observed Fermi level pinning near midgap would be originated in self-compensation. We also find that the formation of the ClTe-TeCd complex passivates the deep level associated to the Te antisite in neutral charge state.

Idioma originalEnglish
Número de artículo9194
PublicaciónScientific Reports
Volumen9
N.º1
DOI
EstadoPublished - 1 dic 2019

Huella dactilar

chlorine
cadmium
density functional theory
defects
electronics

ASJC Scopus subject areas

  • General

Citar esto

Orellana, Walter ; Menéndez-Proupin, Eduardo ; Flores, Mauricio A. / Self-compensation in chlorine-doped CdTe. En: Scientific Reports. 2019 ; Vol. 9, N.º 1.
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Self-compensation in chlorine-doped CdTe. / Orellana, Walter; Menéndez-Proupin, Eduardo; Flores, Mauricio A.

En: Scientific Reports, Vol. 9, N.º 1, 9194, 01.12.2019.

Resultado de la investigación: Article

TY - JOUR

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AU - Menéndez-Proupin, Eduardo

AU - Flores, Mauricio A.

PY - 2019/12/1

Y1 - 2019/12/1

N2 - Defect energetics, charge transition levels, and electronic band structures of several Cl-related complexes in CdTe are studied using density-functional theory calculations. We investigate substitutional chlorine (ClTe and ClCd) and complexes formed by ClTe with the cadmium vacancy (ClTe-VCd and 2ClTe-VCd) and the TeCd antisite (ClTe-TeCd). Our calculations show that none of the complexes studied induce deep levels in the CdTe band gap. Moreover, we find that ClTe-VCd and ClTe are the most stable Cl-related centers in n-type and p-type CdTe, under Te-rich growth conditions, showing shallow donor and acceptor properties, respectively. This result suggests that the experimentally-observed Fermi level pinning near midgap would be originated in self-compensation. We also find that the formation of the ClTe-TeCd complex passivates the deep level associated to the Te antisite in neutral charge state.

AB - Defect energetics, charge transition levels, and electronic band structures of several Cl-related complexes in CdTe are studied using density-functional theory calculations. We investigate substitutional chlorine (ClTe and ClCd) and complexes formed by ClTe with the cadmium vacancy (ClTe-VCd and 2ClTe-VCd) and the TeCd antisite (ClTe-TeCd). Our calculations show that none of the complexes studied induce deep levels in the CdTe band gap. Moreover, we find that ClTe-VCd and ClTe are the most stable Cl-related centers in n-type and p-type CdTe, under Te-rich growth conditions, showing shallow donor and acceptor properties, respectively. This result suggests that the experimentally-observed Fermi level pinning near midgap would be originated in self-compensation. We also find that the formation of the ClTe-TeCd complex passivates the deep level associated to the Te antisite in neutral charge state.

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