Self-compensation in chlorine-doped CdTe

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

doi:10.1038/s41598-019-45625-x

Self-compensation in chlorine-doped CdTe

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

Resultado de la investigación: Contribución a una revista › Artículo

2 Citas (Scopus)

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 (Cl_Te and Cl_Cd) and complexes formed by Cl_Te with the cadmium vacancy (Cl_Te-V_Cd and 2Cl_Te-V_Cd) and the Te_Cd antisite (Cl_Te-Te_Cd). Our calculations show that none of the complexes studied induce deep levels in the CdTe band gap. Moreover, we find that Cl_Te-V_Cd and Cl_Te 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 Cl_Te-Te_Cd complex passivates the deep level associated to the Te antisite in neutral charge state.

Idioma original	Inglés
Número de artículo	9194
Publicación	Scientific Reports
Volumen	9
N.º	1
DOI	https://doi.org/10.1038/s41598-019-45625-x
Estado	Publicada - 1 dic 2019

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10.1038/s41598-019-45625-x

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Orellana, W., Menéndez-Proupin, E., & Flores, M. A. (2019). Self-compensation in chlorine-doped CdTe. Scientific Reports, 9(1), [9194]. https://doi.org/10.1038/s41598-019-45625-x

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abstract = "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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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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