Extended Hückel Semi-Empirical Approach as an Efficient Method for Structural Defects Analysis in 4H-SiC

Materials

卷:14

Zbigniew Lisik¹  Jacek Podgorski¹  Andrii Kovalchuk¹  Janusz Wozny¹ 

[1] Department of Semiconductor and Optoelectronic Devices, Lodz University of Technology, Wolczanska 211/215, 90-924 Lodz, Poland;

关键词: 4H-SiC;    defects;    simulation;    atomic structure;    extended Hückel;    semi-empirical;   

DOI  :  10.3390/ma14051247

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown