Electronic structure and stability of hydrogen defects in diamond and boron doped diamond: A density functional theory study

Isolated hydrogen and hydrogen pairs in bulk diamond matrix have been studied using density functional theory calculations. The electronic structure and stability of isolated and paired hydrogen defects are investigated at different possible lattice sites in pure diamond and boron doped diamond. Calculations revealed that isolated hydrogen defect is stable at bond center sites for pure diamond and bond center puckered site for boron doped diamond. In case of hydrogen pairs, H2* defect (one hydrogen at bond center and second at anti-bonding site) is stable for pure diamond, while for boron doped diamond B–H2BC complex (one H atom at the B–C bond centered puckered position and the other one at the puckered position of one of the C–C bond first neighbor of the B atom) is most stable. Multiple hydrogen trapping sites in boron doped diamond has also been studied. Calculated results are discussed and compared with previously reported theoretical results in detailed.