An amorphous SiO2/4H-SiC(0001) interface: Band offsets and accurate charge transition levels of typical defects

被引：22

作者：

Li, Wenbo ^{[1
]}

Zhao, Jijun ^{[2
]}

Wang, Dejun ^{[1
]}

机构：

[1] Dalian Univ Technol, Fac Elect Informat & Elect Engine, Sch Elect Sci Technol, Dalian 116024, Peoples R China

[2] Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Elect Beams, Dalian 116024, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2015年 / 205卷

基金：

中国国家自然科学基金;

关键词：

Semiconductor; Interfaces; Defect levels; Electronic band structure; TOTAL-ENERGY CALCULATIONS; 1ST-PRINCIPLES CALCULATIONS; SILICON; CARBON; TRAPS; MODEL;

D O I：

10.1016/j.ssc.2014.12.020

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A defect-free structural model of the amorphous SiO2/4H-SiC(0001) interface is presented through first-principle calculations. Following the potential lineup method, we first calculate the valence- and conduction-band offsets of this interface, which are in good agreement with the experimental values. Based on this interface model, we create several typical interface defects and estimate the accurate charge transition levels of these defects within the HSE06 hybrid functional scheme. The results indicate that the silicon interstitial in SiO2 and carbon dimers in both SiC and SiO2 are the possible candidates for the large interface states experimentally observed near the conduction band of 4H-SiC. (C) 2015 Elsevier Ltd. All rights reserved.

引用

页码：28 / 32

页数：5

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