Theoretical analysis of initial adsorption of high-κ metal oxides on In(x)Ga(1-x)As(0 0 1)-(4×2) surfaces

Sarah R Bishop; Jonathon B Clemens; Evgueni A Chagarov; Jian Shen; Andrew C Kummel

doi:10.1063/1.3501371

Theoretical analysis of initial adsorption of high-κ metal oxides on In(x)Ga(1-x)As(0 0 1)-(4×2) surfaces

J Chem Phys. 2010 Nov 21;133(19):194702. doi: 10.1063/1.3501371.

Authors

Sarah R Bishop¹, Jonathon B Clemens, Evgueni A Chagarov, Jian Shen, Andrew C Kummel

Affiliation

¹ Department of Chemistry and Biochemistry, University of California, San Diego, 9500 Gilman Drive 0358, La Jolla, California 92093-0358, USA.

PMID: 21090868
DOI: 10.1063/1.3501371

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.