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Cl-doping of CdTe. Selfcompensation and Selfpurification 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)
(English)In: Physical Review BArticle in journal (Other academic) Submitted
Abstract [en]

The coexistence of Cl substitutional defects and Cd vacancies in CdTe was studied from first principles utilizing the HSE06 hybrid functional. We find the Cl and Cd vacancy to bind and form an acceptor complex explaining the well known effect of selfcompensation. Moreover, we find the acceptor complex to be stable almost within the entire range of possible Fermi energies. The defect level of the (-1) charged Cd vacancy disappears when forming a complex with Cl thus explaining the so called selfpurification.

Keyword [en]
CdTe, Cl-doping, Cl-Cd vacancy complex, A-center
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-244957OAI: oai:DiVA.org:uu-244957DiVA: diva2:790135
Available from: 2015-02-23 Created: 2015-02-23 Last updated: 2015-04-17
In thesis
1. Defects and Impurities in CdTe: An ab Initio Study
Open this publication in new window or tab >>Defects and Impurities in CdTe: An ab Initio Study
2015 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis defects and impurities in CdTe have been studied with ab initio methods. CdTe is a II-VI semiconductor with many important applications such as γ- and X-ray detectors, solar cells and medical imaging. Even though CdTe has been studied for more than 70 years, some of its properties connected with defects and impurities, are still shrouded in mystery. Todays experimental techniques are highly developed and can provide rather detailed data, but require elaborate theoretical analysis. Here ab initio modelling comes into play and in particular density functional theory (DFT). When reviewing different theoretical studies of defects and impurities in CdTe, one finds a vast number of discrepancies between experiment and theory. Mismatches appear even between different theoretical studies. Although many problems, such as, for example, the semiconductor band gap underestimation or the spurious interaction between charged defects, are avoided by employing corrections or implementing new functionals, some of them still remain. Employing the hybrid functional HSE06, the following topics were studied in this thesis:

- Te antisites: Experimental data predict the defect state to appear in the middle of the band gap, thus "pinning" the Fermi level. In contrast, our calculations show that Te antisite alone cannot be the reason for the Fermi level pinning, since it does not form a defect level in the middle of the band gap. Instead we propose that charge compensation between Te antisites in a (+2) state and Cd vacancies in a (-2) state explains the Fermi level pinning.

- Cd vacancy: Electron paramagnetic resonance experiments clearly show the existence of a hole polaron for the (-1) charged vacancy. But DFT studies report a completely delocalised hole. In our studies, for the first time, this state was found in its proper geometrical configuration with a hole localisation stabilised by a Jahn-Teller distortion, thereby removing the discrepancy between experiment and theory.

- Cd chalcogenides: Additionally, with particular focus on the hole localisation problem, the series of isovalent compounds (CdTe, CdSe and CdS) was studied to understand the mechanism of hole polaron formation. We explain the trend of the hole localisation in terms of Coulomb interaction, explicitly showing that the effect of electron correlation is negligible.

- Cl-doped CdTe: The formation of a Cl - Cd vacancy complex explains the selfcompensation and selfpurification mechanism. We find Cl to annihilate the hole polaron.

- Te antisite under deformation: In an attempt to tailor the energy position of the Te antisite defect level in the CdTe band gap, we studied CdTe under different deformations. It is shown that by a carefully chosen deformation the defect levels can be pushed closer to the valence and/or conduction band and hence the CdTe detector performance may be improved.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2015. 62 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1229
Keyword
Native defects, Compensation mechanisms, Semiconductor doping
National Category
Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-244964 (URN)978-91-554-9171-0 (ISBN)
Public defence
2015-04-10, Häggsalen, Ångströmlaboratoriet, Uppsala, 13:15 (English)
Opponent
Supervisors
Available from: 2015-03-19 Created: 2015-02-23 Last updated: 2015-04-17

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