Nonlocal Model Pseudopotential Calculations of the Electronic Structure of AIIBVI (CdS, CdSe) Bulk Crystals and Nanocrystals

Author(s) P.M. Yakibchuk, O.V. Bovgyra , L.R. Toporovska , I.V. Kutsa

Ivan Franko National University of Lviv, 8a, Kyrylo and Mefodiy Str., 79005 Lviv, Ukraine

Issue Volume 9, Year 2017, Number 2
Dates Received 12 January 2017; published online 28 April 2017
Citation P.M. Yakibchuk, O.V. Bovgyra, L.R. Toporovska, I.V. Kutsa, J. Nano- Electron. Phys. 9 No 2, 02030 (2017)
DOI 10.21272/jnep.9(2).02030
PACS Number(s) 71.15. – m, 71.20.Nr, 73.21.La
Key words Model pseudopotential method, Band structure, Semiconductors (20) , Cadmium sulfide, Cadmium selenide, Nanocrystals (3) .
Abstract The band energy structure calculations have been performed for CdS and CdSe semiconductors as bulk crystals and nanosized crystals. These calculations are based on form factors of the model potential screened with Penn’s expression for dielectric constant. The advantage of the method of model pseudopotential over conventional first principles approaches in the evaluation of the bandgap of bulk semiconductor crystal is shown. The calculated band structure parameters agree well with experimental values and results of other calculations.


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