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Modeling and simulations of interface properties with first‐principles electronic structure computations |
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| Authors: | Sanwu Wang Yingdi Liu Michael R Halfmoon Hongli Dang Christine A Rittenhouse Xin Liu Darwin Shields Wenhua Xue |
| Institution: | 1. Department of Physics and Engineering Physics, The University of Tulsa, Tulsa, Oklahoma, USA;2. Department of Science/Mathematics Education, The University of Texas at Dallas, Richardson, Texas, USA;3. Department of Petroleum Engineering, The University of Tulsa, Tulsa, Oklahoma, USA |
| 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. |
| Keywords: | interface modeling first‐principles quantum‐mechanical calculations density functional theory electronic structure wide gap semiconductors silicon carbide silicon dioxide high‐temperature/high‐power microelectronics |