Izvestiya of Saratov University.

Physics

ISSN 1817-3020 (Print)
ISSN 2542-193X (Online)

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Glukhova O. E., Kolesnichenko P. A. Improving the efficiency of the SCC DFTB method in describing interatomic interactions and predicting electronic properties. Izvestiya of Saratov University. Physics , 2026, vol. 26, iss. 1, pp. 53-61. DOI: 10.18500/1817-3020-2026-26-1-53-61, EDN: KMNROY

This is an open access article distributed under the terms of Creative Commons Attribution 4.0 International License (CC-BY 4.0).
Published online: 
31.03.2026
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Language: 
Russian
Heading: 
Solid-state electronics, micro and nanoelectronics
Article type: 
Article
UDC: 
530.145.81
DOI: 
10.18500/1817-3020-2026-26-1-53-61
EDN: 
KMNROY

Improving the efficiency of the SCC DFTB method in describing interatomic interactions and predicting electronic properties

Autors: 
Glukhova Olga Evgen'evna, Saratov State University
Kolesnichenko Pavel A., Saratov State University
Abstract: 

Background and Objectives: Thin films of copper oxide are one of the most effective materials for gas sensors. Expanding the sensor capabilities of this material requires predictive modeling. In this work, to provide a physically correct description of the interaction of the Cu2O film surface with analytes and its chemoresistive response, a modification of the parameterization for pairs of Cu, O, C, H atoms were carried out within the SCC DFTB method (O–, C–, H– atoms are part of the detected alcohol and water molecules). The created parameters set of functions demonstrates: more accurate reproduction of the metric parameters of the crystal lattice (lengths of interatomic bonds and lengths of translation vectors) – based on a comparison with metric and electrical conductivity data from experimental studies. Materials and Methods: The Tango software package was used to create the repulsive part of the parameter set, and the atomistic modeling was carried out using the DFTB SCC method in the DFTB+ software model. Results: A comparison has been made for eleven different supercells of Cu–C, Cu–O, Cu–H and Cu– Cu atom pairs. As a result, it has been shown that in all the studied cases, the improved parameterization gives a multiple smaller error relative to the DFT method, which was taken as a standard. For the Cu2O supercell with a cubic crystal lattice, the DOS calculation has been performed, which has shown a band gap width of ∼2 eV, which is close to the experimental value. The resistance has also been calculated, which differs from the experimentally determined value by no more than 10%. Conclusion: Thus, the parameters obtained in this work can be used to study electronic and electrophysical properties.

Key words: 
SCC DFTB
Cu2O
electron transport
Slater–Coster parameters
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Received: 
28.06.2025
Accepted: 
10.10.2025
Published: 
31.03.2026
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