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Cl-doping of Te-rich CdTe: Complex formation, self-compensation and self-purification from first principles
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2015 (English)In: AIP Advances, ISSN 2158-3226, E-ISSN 2158-3226, Vol. 5, no 8, 087101Article in journal (Refereed) Published
Abstract [en]

The coexistence in Te-rich CdTe of substitutional Cl-dopants, Cl-Te, which act as donors, and Cd vacancies, V-Cd(-1), which act as electron traps, was studied from first principles utilising the HSE06 hybrid functional. We find ClTe to preferably bind to V-Cd(-1) and to form an acceptor complex, (Cl-Te-V-Cd)(-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 V-Cd-(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 (Cl-Te-V-Cd) complexes.

Place, publisher, year, edition, pages
2015. Vol. 5, no 8, 087101
National Category
Materials Engineering
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URN: urn:nbn:se:uu:diva-263458DOI: 10.1063/1.4928189ISI: 000360655900010OAI: oai:DiVA.org:uu-263458DiVA: diva2:859203
Available from: 2015-10-06 Created: 2015-09-30 Last updated: 2017-12-01Bibliographically approved

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Lindström, AnnaKlintenberg, MattiasSanyal, BiplabMirbt, Susanne

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