Abstract
Using state-of-the-art electronic structure methods, we calculate the properties of silicon and carbon dangling bonds at several hydrogenated SiC surfaces including polar and non-polar cases. Generally, carbon defect levels are in the lower portion of the SiC band gap whereas silicon defect levels are in the upper portion. Additionally, surface work functions and hydrogen desorption energies are calculated and compared with experimental data. Carbon dangling bonds with hetero-polar back-bonding appear consistent with constraints derived from experiments on device quality nano-porous SiC. Finally, we make superhyperfine predictions which may help identify back bonded atoms involved in defect complexes.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 109-114 |
| Number of pages | 6 |
| Journal | Surface Science |
| Volume | 656 |
| DOIs | |
| State | Published - Feb 1 2017 |
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All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Materials Chemistry
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The properties of isolated dangling bonds on hydrogenated 2H-SiC surfaces. / Tuttle, Blair R.; Pantelides, Sokrates T.
In: Surface Science, Vol. 656, 01.02.2017, p. 109-114.Research output: Contribution to journal › Article
TY - JOUR
T1 - The properties of isolated dangling bonds on hydrogenated 2H-SiC surfaces
AU - Tuttle, Blair R.
AU - Pantelides, Sokrates T.
PY - 2017/2/1
Y1 - 2017/2/1
N2 - Using state-of-the-art electronic structure methods, we calculate the properties of silicon and carbon dangling bonds at several hydrogenated SiC surfaces including polar and non-polar cases. Generally, carbon defect levels are in the lower portion of the SiC band gap whereas silicon defect levels are in the upper portion. Additionally, surface work functions and hydrogen desorption energies are calculated and compared with experimental data. Carbon dangling bonds with hetero-polar back-bonding appear consistent with constraints derived from experiments on device quality nano-porous SiC. Finally, we make superhyperfine predictions which may help identify back bonded atoms involved in defect complexes.
AB - Using state-of-the-art electronic structure methods, we calculate the properties of silicon and carbon dangling bonds at several hydrogenated SiC surfaces including polar and non-polar cases. Generally, carbon defect levels are in the lower portion of the SiC band gap whereas silicon defect levels are in the upper portion. Additionally, surface work functions and hydrogen desorption energies are calculated and compared with experimental data. Carbon dangling bonds with hetero-polar back-bonding appear consistent with constraints derived from experiments on device quality nano-porous SiC. Finally, we make superhyperfine predictions which may help identify back bonded atoms involved in defect complexes.
UR - http://www.scopus.com/inward/record.url?scp=84995695188&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84995695188&partnerID=8YFLogxK
U2 - 10.1016/j.susc.2016.10.009
DO - 10.1016/j.susc.2016.10.009
M3 - Article
AN - SCOPUS:84995695188
VL - 656
SP - 109
EP - 114
JO - Surface Science
JF - Surface Science
SN - 0039-6028
ER -