The properties of isolated dangling bonds on hydrogenated 2H-SiC surfaces

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.