title: Theoretical analysis of initial adsorption of high-κ metal oxides on In(x)Ga(1-x)As(0 0 1)-(4×2) surfaces.
abstract: Ordered, low coverage to monolayer, high-κ oxide adsorption on group III rich InAs(0 0 1)-(4×2) and In(0.53)Ga(0.47)As(0 0 1)-(4×2) was modeled via density functional theory (DFT). Initial adsorption of HfO(2) and ZrO(2) was found to remove dangling bonds on the clean surface. At full monolayer coverage, the oxide-semiconductor bonds restore the substrate surface atoms to a more bulklike bonding structure via covalent bonding, with the potential for an unpinned interface. DFT models of ordered HfO(2)/In(0.53)Ga(0.47)As(0 0 1)-(4×2) show it fully unpins the Fermi level.
authors.affiliation: Department of Chemistry and Biochemistry, University of California, San Diego, 9500 Gilman Drive 0358, La Jolla, California 92093-0358, USA.
authors.forename: Sarah R
authors.initials: SR
authors.lastname: Bishop
authors.forename: Jonathon B
authors.initials: JB
authors.lastname: Clemens
authors.forename: Evgueni A
authors.initials: EA
authors.lastname: Chagarov
authors.forename: Jian
authors.initials: J
authors.lastname: Shen
authors.forename: Andrew C
authors.initials: AC
authors.lastname: Kummel