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

摘要: This paper presents an efficient method to calculate the influence of structural defects on energy levels and band-gap for 4H-SiC semiconductor. The semi-empirical extended Huckel was applied both ideal crystal different structures with like vacancies, stacking faults, threading edge dislocations. Synopsys QuatumATK package used perform simulations. results are in good agreement standard density functional theory (DFT) methods computing time is much lower. means that a structure ca. 1000 atoms could be easily modeled typical servers within few hours time, enabling fast accurate simulation non-ideal atomic structures.