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 original | English |
|---|---|
| Número de artículo | 9194 |
| Publicación | Scientific Reports |
| Volumen | 9 |
| N.º | 1 |
| DOI | |
| Estado | Published - 1 dic 2019 |
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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
T1 - Self-compensation in chlorine-doped CdTe
AU - Orellana, Walter
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.
UR - http://www.scopus.com/inward/record.url?scp=85067862812&partnerID=8YFLogxK
U2 - 10.1038/s41598-019-45625-x
DO - 10.1038/s41598-019-45625-x
M3 - Article
VL - 9
JO - Scientific Reports
JF - Scientific Reports
SN - 2045-2322
IS - 1
M1 - 9194
ER -