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

Authors O.P. Malyk , S.V. Syrotyuk

Lviv Polytechnic National University, 12, S. Bandera St., 79013 Lviv, Ukraine

Е-mail omalyk@ukr.net
Issue Volume 14, Year 2022, Number 1
Dates Received 21 November 2021; revised manuscript received 20 February 2022; published online 28 February 2022
Citation O.P. Malyk, S.V. Syrotyuk, J. Nano- Electron. Phys. 14 No 1, 01014 (2022)
DOI https://doi.org/10.21272/jnep.14(1).01014
PACS Number(s) 72.20.Dp
Keywords Transport phenomena, Crystal defects, CdTe (13) , Ab initio calculation.

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 1x1020, 1x1022 cm – 3 are considered.

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