Ab-initio Calculation Study of Electronic Band Structure of CdTe with Low-index Surface

Authors O.M. Chernikova1, Y.V. Ogorodnik2, V.V. Prokopiv3

1Kryviy Rih National University, 11, Vitaliy Matusevych St., 50027 Kryviy Rih, Ukraine

2Radiation Monitoring Devices, inc. USA

3Vasyl Stefanyk Precarpathian National University, 57, Shevchenko St., 76018 Ivano-Frankivsk, Ukraine

Issue Volume 13, Year 2021, Number 3
Dates Received 21 March 2021; revised manuscript received 15 June 2021; published online 25 June 2021
Citation O.M. Chernikova, Y.V. Ogorodnik, V.V. Prokopiv, J. Nano- Electron. Phys. 13 No 3, 03041 (2021)
DOI https://doi.org/10.21272/jnep.13(3).03041
PACS Number(s) 71.15.Mb, 71.20.Be, 68.43.Fg
Keywords Ab-initio calculation, Catalysis (4) , Surface (43) , Energy (51) , Band gap (29) .

In this paper, the electronic properties of CdTe (100) films without impurities and with the addition of O2 molecules were investigated based on calculations from first principles. It was found that when the oxygen concentration increases from 8 to 14 %, the O2 molecule passes the energy barrier more easily, which indicates an increase in the catalytic activity of the CdTe film. Since oxygen affects the catalytic process, we recorded the movement of the band gap depending on the oxygen concentration. According to the calculated results of the study of small diatomic and triatomic clusters (Te, Cd), we found that the inclusion of oxygen atoms or atoms of other kinds in small clusters (Te, Cd) affects the catalytic activity of the studied systems as a whole.

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