Modeling and simulations of interface properties with first‐principles electronic structure computations. (9th July 2013)

• Record Type: Journal Article
• Authors: Wang, Sanwu; Liu, Yingdi; Halfmoon, Michael R.; Dang, Hongli; Rittenhouse, Christine A.; Liu, Xin; Shields, Darwin; Xue, Wenhua
• Is Part Of: Mathematical methods in the applied sciences. Volume 38:Number 18(2015:Dec. 15)
• Page Start: 4495
• Page End: 4501
• Publication Date: 2013-07-09
• Subjects: interface modeling -- first‐principles quantum‐mechanical calculations -- density functional theory -- electronic structure -- wide gap semiconductors -- silicon carbide -- silicon dioxide -- high‐temperature/high‐power microelectronics; Mathematics -- Periodicals; Technology -- Mathematics -- Periodicals; 519
• DOI: 10.1002/mma.2855
• Languages: English
• ISSNs: 0170-4214

Abstract

Abstract : We report extensive first‐principles electronic structure modeling and calculations for the SiC–SiO2 interface, a solid–solid interface formed during oxidation of silicon carbide (SiC). The interface modeling provides atomic‐scale understanding about the nature of the interface defects as well as passivation effects due to the modification of the interface bonding. In particular, simulation results show that incorporation of hydrogen and fluorine decreases the defect density, thus enhancing the performance of SiC‐based electronic devices. Copyright © 2013 John Wiley & Sons, Ltd.