Structures of substitutional impurities on Tl site in (a) Oh (b) C3v and (c) C4v symmetries.
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).
Deep impurity levels in the bandgap of TlBr induced by SiTl, CuTl, FeTl, and STl (calculated using PBE0 functionals).
Calculated and measured lattice constant and band gap of TlBr.
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