Bonded hydrogen atom participation in metastable defect formation in hydrogenated amorphous silicon

This paper proposes intrinsic reaction pathways for generation of metastable defects in hydrogenated undoped or intrinsic amorphous silicon (i-a-Si:H). Since these pathways involve only silicon (Si) and hydrogen (H) atoms, this approach is valid for device grade materials in which concentrations of oxygen (O) atoms, and nitrogen-hydrogen (N-H) groups are present at concentrations below about 10(19) cm(-3). Ab initio calculations demonstrate that the proposed generation pathway reactions are exothermic with relatively small reaction barriers (< 0.4 eV).