Premium
Modeling and simulations of interface properties with first‐principles electronic structure computations
Author(s) -
Wang Sanwu,
Liu Yingdi,
Halfmoon Michael R.,
Dang Hongli,
Rittenhouse Christine A.,
Liu Xin,
Shields Darwin,
Xue Wenhua
Publication year - 2015
Publication title -
mathematical methods in the applied sciences
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.719
H-Index - 65
eISSN - 1099-1476
pISSN - 0170-4214
DOI - 10.1002/mma.2855
Subject(s) - interface (matter) , silicon carbide , passivation , electronic structure , computation , materials science , hydrogen , atomic units , silicon , carbide , engineering physics , computational science , scale (ratio) , chemical physics , nanotechnology , computer science , computational chemistry , optoelectronics , chemistry , physics , composite material , algorithm , quantum mechanics , organic chemistry , layer (electronics) , capillary number , capillary action
We report extensive first‐principles electronic structure modeling and calculations for the SiC–SiO 2 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.