Structural modification of thin Bi(1 1 1) films by passivation and native oxide model

Christian König, Stephen Fahy, James C. Greer

Research output: Journal PublicationArticlepeer-review

4 Citations (Scopus)
17 Downloads (Pure)

Abstract

The structure of thin terminated Bi(1 1 1) films of approximately 1nm thickness is investigated from first principles. Our density functional theory calculations show that covalent bonds to the surface can change the orientation of the films completely. For thicker films, the effect is limited to the surface only. Based on these observations, we further present a simple model structure for the native oxide and chemically similar oxides, which form a protective capping layer, leaving the orientation of the films unchanged. The advantages of this energetically favorable layered termination are discussed in the context of the films' technological exploitation in nanoelectronic devices.

Original languageEnglish
Article number065002
JournalPhysical Review Materials
Volume3
Issue number6
DOIs
Publication statusPublished - 10 Jun 2019

ASJC Scopus subject areas

  • Materials Science (all)
  • Physics and Astronomy (miscellaneous)

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