Abstract
The equilibrium properties of indium and iodine HgCdTe are calculated from ab initio methods and compared with experimental results. Indium, a group III element, is found to substitute exclusively on the group II sublattice, behaving as a singly ionizable donor throughout the existence region. Indium forms a neutral bound complex with a cation vacancy, and although this complex accounts for less than 1% of the indium incorporation at the temperatures considered >250°C, it will be important in the diffusion of the indium. Iodine, a group VII element, is found to substitute on the group VI sublattice, also behaving as a singly ionizable donor throughout the existence region. Iodine is found to bind strongly to the cation vacancy, and this neutral complex dominates the incorporation under mercury-deficient conditions. Even under near mercury-saturated conditions, at low temperature the complex is still present in significant concentrations. Although iodine incorporation on the cation sublattice is predicted, it never represents a significant source of inactive incorporation.
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