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Concentrations of isolated and (a), (b), and A (Eq. (7) ) (c) as functions of the concentration of the isolated extrinsic donor, , at T = 300 K. Here, = , where is the Fermi level in impurity-free intrinsic TlBr.
Diffusion barriers for , , , and in TlBr calculated using the PBE functionals and the experimental lattice constant (3.9842 Å) (Ref. 21 ). The diffusions of and are assumed to be assisted by and , respectively.
Binding energies (in eV) of various donor-acceptor pairs in TlBr calculated using both PBE and PBE0 functionals in three supercells of different sizes. Numbers in parenthesis are results from Ref. 18 .
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