Defect energies in ZnSe

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Abstract
Ionic models are commonly used in defect studies in sixfold-coordinated I-VII and II-VI compounds. The authors discuss the use of models of this type for defects in ZnSe, notably for the cation vacancy centre. They show that methods based on the shell model plus empirical interatomic potentials provide a powerful and important tool, complementary to the commoner studies of defect electronic structure. The new method is particularly effective quantitatively in calculations of (i) energies of closed-shell interstitials, (ii) optical charge-transfer energies, (iii) Stokes shifts, e.g. band gap excesses, (iv) thermodynamic energies, such as internal energies and entropies (through entropies are not calculated in the present paper), and (v) the distortion and polarisation fields near defects needed as a preliminary to fuller studies of electronic structure. Their specific application to the zinc vacancy centre in ZnSe predicts successfully the nature of the ground state, the mean optical charge-transfer energy, and other properties. They also calculate the energies of Frenkel and Schottky disorder.

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