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Small hole polaron in CdTe: Cd-vacancy revisited
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: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 5, 14509Article in journal (Other academic) Published
Abstract [en]

The characteristics of electronic states of Cd-vacancies in CdTe, an important semiconductor for various technological applications, are under debate both from theoretical and experimental points of view. Experimentally, the Cd-vacancy in its negative charge state is found to have C3v symmetry and a (−1/−2) transition level at 0.4 eV. Our first principles density functional calculations with hybrid functionals confirm for the first time these experimental findings. Additionally, we find that the C3v symmetry and the position of the (−1/−2) transition level are caused by the formation of a hole polaron localised at an anionic site around the vacancy.

Place, publisher, year, edition, pages
2015. Vol. 5, 14509
Keyword [en]
Cd vacancy, hole polaron, symmetry of defect, CdTe, ab initio study
National Category
Condensed Matter Physics
URN: urn:nbn:se:uu:diva-244951DOI: 10.1038/srep14509ISI: 000361803600001PubMedID: 26411338OAI: diva2:790118
Swedish Research Council
Available from: 2015-02-23 Created: 2015-02-23 Last updated: 2015-10-19Bibliographically approved
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.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1229
Native defects, Compensation mechanisms, Semiconductor doping
National Category
Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
urn:nbn:se:uu:diva-244964 (URN)978-91-554-9171-0 (ISBN)
Public defence
2015-04-10, Häggsalen, Ångströmlaboratoriet, Uppsala, 13:15 (English)
Available from: 2015-03-19 Created: 2015-02-23 Last updated: 2015-04-17

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