Heavy Hole Interaction with Intrinsic Acceptor Defects in CdTe: Ab Initio Calculations.

In the present paper, the way to describe the energy spectrum, wave function, and self-consistent potential in a semiconductor with a sphalerite structure at a predetermined temperature is proposed. Using this approach, within the framework of the supercell method, the temperature dependences of the ionization energy of intrinsic acceptor defects in cadmium telluride are calculated. In addition, on the basis of this method, the temperature dependences of the heavy hole effective mass, optical and acoustic deformation potentials, as well as the heavy hole scattering parameters on ionized impurities, polar optical, piezooptic and piezoacoustic phonons are established. Within the framework of short-range scattering models, the temperature dependences of the heavy hole mobility and the Hall factor in CdTe crystals with defect concentrations of 1 x 10²⁰ 10²² cm ^{– 3} are considered. [ABSTRACT FROM AUTHOR]