高κ金属氧化物在 In(x)Ga(1-x)As(001)-(4×2)表面初始吸附的理论分析。

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

机构信息

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

出版信息

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

DOI:10.1063/1.3501371

PMID:21090868

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.

摘要

通过密度泛函理论（DFT）模拟了富 III 族的有序、低覆盖单层、高介电常数氧化物在 InAs(001)-(4×2) 和 In(0.53)Ga(0.47)As(001)-(4×2)表面上的吸附。我们发现，HfO2 和 ZrO2 的初始吸附可以去除清洁表面上的悬空键。在单层完全覆盖的情况下，氧化物-半导体键通过共价键将衬底表面原子恢复到更类似于体的键合结构，具有界面无钉扎的潜力。有序 HfO2/In(0.53)Ga(0.47)As(001)-(4×2)的 DFT 模型表明它完全使费米能级去钉扎。