Local Electron Interaction with Point Defects in CdSe0.2Te0.8: Ab initio Calculation

Authors O.P. Malyk , I.V. Petrovych, H.V. Kenyo

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

Е-mail omalyk@ukr.net
Issue Volume 11, Year 2019, Number 6
Dates Received 01 August 2019; revised manuscript received 04 December 2019; published online 13 December 2019
Citation O.P. Malyk, I.V. Petrovych, H.V. Kenyo, J. Nano- Electron. Phys. 11 No 6, 06009 (2019)
DOI https://doi.org/10.21272/jnep.11(6).06009
PACS Number(s) 72.20.Dp
Keywords Electron transport, Point defects, CdSeTe solid solution, Ab initio calculation.

In this paper, an assessment of the quality of a solid solution of CdSe0.2Te0.8 is done by study of its transport properties. The description of the kinetic phenomena is carried on the base of the wave function and self-consistent potential for CdSexTe1 – x (x ( 0.2) solid solution which were determined from the first principles using the projector augmented waves as implemented in the ABINIT code. The scattering processes were considered in the framework of short-range scattering models where the electron interaction with polar and nonpolar optical phonons, piezoelectric and acoustic phonons, static strain centers, neutral and ionized impurities was taken into account. The transition matrix elements were obtained by integration over the unit cell using three-dimensional B-spline interpolation. For crystals with impurity concentration of 5.6 ( 1015 ( 5 ( 1018 cm – 3, the temperature dependences of electron mobility and Hall factor in the range 15 ÷ 1200 K are calculated. The theoretical curves obtained in the short-range approach differ qualitatively and quantitatively from those obtained within the long-range models in relaxation time approximation.

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