Ab initio study of molecular and atomic oxygen on GeTe(111) surfaces

作者：Deringer Volker L; Dronskowski Richard^*

来源：Journal of Applied Physics, 2014, 116(17): 173703.

DOI：10.1063/1.4901002

Oxidation of the phase-change material germanium telluride (GeTe) is an atomic-scale process of fundamental importance, as it is detrimental to the stability of GeTe-based data-storage devices. Here, we present comprehensive density-functional theory simulations of molecular and atomic oxygen in contact with GeTe(111) surfaces. Molecular O-2 is predicted to readily adsorb on the Ge-terminated (111) surface; the pristine Te-terminated counterpart, by contrast, appears quite inert. The coverage-dependent adsorption of O atoms is then investigated, and based on these data, a surface phase diagram for GeTe(111)/O is constructed. These results afford a detailed, atom-resolved picture of the initial surface oxidation of GeTe, and they harmonize well with a previous X-ray photoelectron spectroscopy study on this very topic.

• 出版日期2014-11-7