Energetics of bonded hydrogen for realistic a-Si:H supercells -: art. no. 165206

Using ab initio density functional calculations we investigate the energetics of hydrogen in a-Si:H starting from a basic supercell that contains 142 atoms and is completely free of defects. The study includes isolated H atoms bonded to dangling bonds, H atoms bonded to dangling bonds in regions of clustered H, and bond-centered hydrogen. In particular, the difference between clustered and isolated hydrogen has been largely ignored in the past. Energetics of doped as well as undoped cells are considered. The results are discussed with particular emphasis on H diffusion.