Extended Hückel Semi-Empirical Approach as an Efficient Method for Structural Defects Analysis in 4H-SiC
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Department of Semiconductor and Optoelectronic Devices, Lodz University of Technology, Wolczanska 211/215, 90-924 Lodz, Poland
2
Optical Fiber and Cable Technology, Corning Optical Communications Polska, Smolice 1e, 95-010 Strykow, Poland
*
Author to whom correspondence should be addressed.
Academic Editor: Yasuto Hijikata
Materials 2021, 14(5), 1247; https://doi.org/10.3390/ma14051247
Received: 31 December 2020
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Revised: 26 February 2021
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Accepted: 4 March 2021
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Published: 6 March 2021
(This article belongs to the Special Issue SiC Materials and Applications)
This paper presents an efficient method to calculate the influence of structural defects on the energy levels and energy band-gap for the 4H-SiC semiconductor. The semi-empirical extended Hückel method was applied to both ideal 4H-SiC crystal and different structures with defects like vacancies, stacking faults, and threading edge dislocations. The Synopsys QuatumATK package was used to perform the simulations. The results are in good agreement with standard density functional theory (DFT) methods and the computing time is much lower. This means that a structure with ca. 1000 atoms could be easily modeled on typical computing servers within a few hours of computing time, enabling fast and accurate simulation of non-ideal atomic structures.
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Keywords:
4H-SiC; defects; simulation; atomic structure; extended Hückel; semi-empirical
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MDPI and ACS Style
Wozny, J.; Kovalchuk, A.; Podgorski, J.; Lisik, Z. Extended Hückel Semi-Empirical Approach as an Efficient Method for Structural Defects Analysis in 4H-SiC. Materials 2021, 14, 1247. https://doi.org/10.3390/ma14051247
AMA Style
Wozny J, Kovalchuk A, Podgorski J, Lisik Z. Extended Hückel Semi-Empirical Approach as an Efficient Method for Structural Defects Analysis in 4H-SiC. Materials. 2021; 14(5):1247. https://doi.org/10.3390/ma14051247
Chicago/Turabian StyleWozny, Janusz, Andrii Kovalchuk, Jacek Podgorski, and Zbigniew Lisik. 2021. "Extended Hückel Semi-Empirical Approach as an Efficient Method for Structural Defects Analysis in 4H-SiC" Materials 14, no. 5: 1247. https://doi.org/10.3390/ma14051247
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