Cl-doping of Te-rich CdTe: Complex formation, self-compensation and self-purification from first principles
The coexistence in Te-rich CdTe of substitutional Cl-dopants, ClTe, which act as donors, and Cd vacancies, V C d...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2015-08-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4928189 |
| _version_ | 1818501494286057472 |
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| author | A. Lindström M. Klintenberg B. Sanyal S. Mirbt |
| author_facet | A. Lindström M. Klintenberg B. Sanyal S. Mirbt |
| author_sort | A. Lindström |
| collection | DOAJ |
| description | The coexistence in Te-rich CdTe of substitutional Cl-dopants, ClTe, which act as donors, and Cd vacancies,
V
C
d
−
1
, which act as electron traps, was studied from first principles utilising the HSE06 hybrid functional. We find ClTe to preferably bind to
V
C
d
−
1
and to form an acceptor complex, (ClTe–VCd)−1. The complex has a (0,-1) charge transfer level close to the valence band and shows no trap state (deep level) in the band gap. During the complex formation, the defect state of VCd−1 is annihilated and leaves the Cl-doped CdTe bandgap without any trap states (self-purification). We calculate Cl-doped CdTe to be semi-insulating with a Fermi energy close to midgap. We calculate the formation energy of the complex to be sufficiently low to allow for spontanous defect formation upon Cl-doping (self-compensation). In addition, we quantitatively analyse the geometries, DOS, binding energies and formation energies of the (ClTe–VCd) complexes. |
| first_indexed | 2024-12-10T20:57:00Z |
| format | Article |
| id | doaj.art-8b035dc8745a421ca9de8e2d041ad58c |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-12-10T20:57:00Z |
| publishDate | 2015-08-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-8b035dc8745a421ca9de8e2d041ad58c2022-12-22T01:33:56ZengAIP Publishing LLCAIP Advances2158-32262015-08-0158087101087101-1110.1063/1.4928189001508ADVCl-doping of Te-rich CdTe: Complex formation, self-compensation and self-purification from first principlesA. Lindström0M. Klintenberg1B. Sanyal2S. Mirbt3Department of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala, SwedenDepartment of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala, SwedenDepartment of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala, SwedenDepartment of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala, SwedenThe coexistence in Te-rich CdTe of substitutional Cl-dopants, ClTe, which act as donors, and Cd vacancies, V C d − 1 , which act as electron traps, was studied from first principles utilising the HSE06 hybrid functional. We find ClTe to preferably bind to V C d − 1 and to form an acceptor complex, (ClTe–VCd)−1. The complex has a (0,-1) charge transfer level close to the valence band and shows no trap state (deep level) in the band gap. During the complex formation, the defect state of VCd−1 is annihilated and leaves the Cl-doped CdTe bandgap without any trap states (self-purification). We calculate Cl-doped CdTe to be semi-insulating with a Fermi energy close to midgap. We calculate the formation energy of the complex to be sufficiently low to allow for spontanous defect formation upon Cl-doping (self-compensation). In addition, we quantitatively analyse the geometries, DOS, binding energies and formation energies of the (ClTe–VCd) complexes.http://dx.doi.org/10.1063/1.4928189 |
| spellingShingle | A. Lindström M. Klintenberg B. Sanyal S. Mirbt Cl-doping of Te-rich CdTe: Complex formation, self-compensation and self-purification from first principles AIP Advances |
| title | Cl-doping of Te-rich CdTe: Complex formation, self-compensation and self-purification from first principles |
| title_full | Cl-doping of Te-rich CdTe: Complex formation, self-compensation and self-purification from first principles |
| title_fullStr | Cl-doping of Te-rich CdTe: Complex formation, self-compensation and self-purification from first principles |
| title_full_unstemmed | Cl-doping of Te-rich CdTe: Complex formation, self-compensation and self-purification from first principles |
| title_short | Cl-doping of Te-rich CdTe: Complex formation, self-compensation and self-purification from first principles |
| title_sort | cl doping of te rich cdte complex formation self compensation and self purification from first principles |
| url | http://dx.doi.org/10.1063/1.4928189 |
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