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First-principles study of impurities in TlBr
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10.1063/1.3702574
/content/aip/journal/jap/111/7/10.1063/1.3702574
http://aip.metastore.ingenta.com/content/aip/journal/jap/111/7/10.1063/1.3702574

Figures

Image of FIG. 1.
FIG. 1.

Structures of substitutional impurities on Tl site in (a) Oh (b) C3v and (c) C4v symmetries.

Image of FIG. 2.
FIG. 2.

Formation energies of ZnTl, AlTl, and SiTl as functions of Fermi level . Note that the formation energies are not explicitly calculated but they follow the equation , where a (not calculated) is the formation energy when the Fermi level is at the valence band maximum (VBM), and q is the charge state of the defect. The slope of a formation energy line indicates the charge state of the defect (q), which is shown in the figure. The Fermi level, at which the two formation energy lines for charge states q and q’ cross, is the transition energy level . The VBM is set to zero. The solid vertical line indicates the conduction band minimum (CBM).

Image of FIG. 3.
FIG. 3.

Deep impurity levels in the bandgap of TlBr induced by SiTl, CuTl, FeTl, and STl (calculated using PBE0 functionals).

Tables

Generic image for table
Table I.

Calculated and measured lattice constant and band gap of TlBr.

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/content/aip/journal/jap/111/7/10.1063/1.3702574
2012-04-09
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles study of impurities in TlBr
http://aip.metastore.ingenta.com/content/aip/journal/jap/111/7/10.1063/1.3702574
10.1063/1.3702574
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