Passivation effects of phosphorus on 4H-SiC (0001) Si dangling bonds: A first-principles study

doi:10.1088/1674-1056/26/3/037104

中国物理B ›› 2017, Vol. 26 ›› Issue (3): 37104-037104.doi: 10.1088/1674-1056/26/3/037104

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Passivation effects of phosphorus on 4H-SiC (0001) Si dangling bonds: A first-principles study

1 School of Electronic Science and Technology, Faculty of Electronic Information and Electrical Engineering, Dalian University of Technology, Dalian 116024, China;
2 Global Energy Interconnection Research Institute, Beijing 102211, China;
3 State Key Laboratory of Materials Modification by Laser, Ion and Electron Beams(Ministry of Education), Dalian University of Technology, Dalian 116024, China;
4 State key Laboratory of Advanced Power Transmission Technology, Beijing 102211, China

收稿日期:2016-11-11 修回日期:2016-12-19 出版日期:2017-03-05 发布日期:2017-03-05
通讯作者: Yan Pan, Fei Yang E-mail:panyan@geiri.sgcc.com.cn;yangsenji@163.com
基金资助:
Project supported by the National High Technology Research and Development Program of China (Grant No. 2014AA052401), the National Natural Science Foundation of China (Grant No. 61474013), and the National Grid Science & Technology Project, China (Grant No. 5455DW150006).

Passivation effects of phosphorus on 4H-SiC (0001) Si dangling bonds: A first-principles study

Wenbo Li(李文波)¹, Ling Li(李玲)², Fangfang Wang(王方方)², Liu Zheng(郑柳)², Jinghua Xia(夏经华)², Fuwen Qin(秦福文)³, Xiaolin Wang(王晓琳)¹, Yongping Li(李永平)², Rui Liu(刘瑞)², Dejun Wang(王德君)¹, Yan Pan(潘艳)², Fei Yang(杨霏)^2,4

1 School of Electronic Science and Technology, Faculty of Electronic Information and Electrical Engineering, Dalian University of Technology, Dalian 116024, China;
2 Global Energy Interconnection Research Institute, Beijing 102211, China;
3 State Key Laboratory of Materials Modification by Laser, Ion and Electron Beams(Ministry of Education), Dalian University of Technology, Dalian 116024, China;
4 State key Laboratory of Advanced Power Transmission Technology, Beijing 102211, China

Received:2016-11-11 Revised:2016-12-19 Online:2017-03-05 Published:2017-03-05
Contact: Yan Pan, Fei Yang E-mail:panyan@geiri.sgcc.com.cn;yangsenji@163.com
Supported by:
Project supported by the National High Technology Research and Development Program of China (Grant No. 2014AA052401), the National Natural Science Foundation of China (Grant No. 61474013), and the National Grid Science & Technology Project, China (Grant No. 5455DW150006).

摘要/Abstract

摘要： The effect of phosphorus passivation on 4H-SiC(0001) silicon (Si) dangling bonds is investigated using ab initio atomistic thermodynamic calculations. Phosphorus passivation commences with chemisorption of phosphorus atoms at high-symmetry coordinated sites. To determine the most stable structure during the passivation process of phosphorus, a surface phase diagram of phosphorus adsorption on SiC (0001) surface is constructed over a coverage range of 1/9-1 monolayer (ML). The calculated results indicate that the 1/3 ML configuration is most energetically favorable in a reasonable environment. At this coverage, the total electron density of states demonstrates that phosphorus may effectively reduce the interface state density near the conduction band by removing 4H-SiC (0001) Si dangling bonds. It provides an atomic level insight into how phosphorus is able to reduce the near interface traps.

关键词: phosphorus passivation, silicon carbide, near interface traps, surface phase diagram

Abstract: The effect of phosphorus passivation on 4H-SiC(0001) silicon (Si) dangling bonds is investigated using ab initio atomistic thermodynamic calculations. Phosphorus passivation commences with chemisorption of phosphorus atoms at high-symmetry coordinated sites. To determine the most stable structure during the passivation process of phosphorus, a surface phase diagram of phosphorus adsorption on SiC (0001) surface is constructed over a coverage range of 1/9-1 monolayer (ML). The calculated results indicate that the 1/3 ML configuration is most energetically favorable in a reasonable environment. At this coverage, the total electron density of states demonstrates that phosphorus may effectively reduce the interface state density near the conduction band by removing 4H-SiC (0001) Si dangling bonds. It provides an atomic level insight into how phosphorus is able to reduce the near interface traps.

Key words: phosphorus passivation, silicon carbide, near interface traps, surface phase diagram

中图分类号: (Semiconductor compounds)

71.20.Nr

73.20.At (Surface states, band structure, electron density of states) 68.35.Dv (Composition, segregation; defects and impurities)

李文波, 李玲, 王方方, 郑柳, 夏经华, 秦福文, 王晓琳, 李永平, 刘瑞, 王德君, 潘艳, 杨霏. Passivation effects of phosphorus on 4H-SiC (0001) Si dangling bonds: A first-principles study[J]. 中国物理B, 2017, 26(3): 37104-037104.

Wenbo Li(李文波), Ling Li(李玲), Fangfang Wang(王方方), Liu Zheng(郑柳), Jinghua Xia(夏经华), Fuwen Qin(秦福文), Xiaolin Wang(王晓琳), Yongping Li(李永平), Rui Liu(刘瑞), Dejun Wang(王德君), Yan Pan(潘艳), Fei Yang(杨霏). Passivation effects of phosphorus on 4H-SiC (0001) Si dangling bonds: A first-principles study[J]. Chin. Phys. B, 2017, 26(3): 37104-037104.

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Passivation effects of phosphorus on 4H-SiC (0001) Si dangling bonds: A first-principles study

Passivation effects of phosphorus on 4H-SiC (0001) Si dangling bonds: A first-principles study

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