Effect of atomic hydrogen on boron-doped germanium: An ab initio study

摘要

Interaction between interstitial hydrogen (H) and boron (B) in germanium (Ge) is studied by at initio calculations to explore the effect of hydrogen on p-type Ge. The geometry, electronic structure, and frequency of local vibrational mode (LVM) of H in the stable B-H complex are determined. The interstitial hydrogen is found to reside between the B and Ge atoms and deactivate B dopant. The dissociation energy of the defect complex is calculated to be 1.06 eV, higher than trfat in Si. The frequency of LVM of isolated H at the Ge-Ge bond center and at the most stable bond minimum sites is also given and compared to experimental observations.