title: Origins of structural hole traps in hydrogenated amorphous silicon.
abstract: The inherently disordered nature of hydrogenated amorphous silicon (a-Si:H) obscures the influence of atomic features on the trapping of holes. To address this, we have created a set of over two thousand ab initio structures of a-Si:H and explored the influence of geometric factors on the occurrence of deep hole traps using density-functional theory. Statistical analysis of the relative contribution of various structures to the trap distribution shows that floating bonds and ionization-induced displacements correlate most strongly with hole traps in our ensemble.
authors.affiliation: Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
authors.forename: Eric
authors.initials: E
authors.lastname: Johlin
authors.affiliation: University of Illinois, Urbana, Illinois 61801, USA.
authors.forename: Lucas K
authors.initials: LK
authors.lastname: Wagner
authors.affiliation: Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
authors.forename: Tonio
authors.initials: T
authors.lastname: Buonassisi
authors.affiliation: Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
authors.forename: Jeffrey C
authors.initials: JC
authors.lastname: Grossman
mesh_terms: D006859:Hydrogen / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D012825:Silicon / Q000737:chemistry*
chemical_list: D006859:Hydrogen; D012825:Silicon