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

König, Christian; Fahy, Stephen B.; Greer, James C.

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

Files

PhysRevMaterials.3.065002.pdf(1.89 MB)

Published version

supplemental.pdf(225.56 KB)

Supplementary file 1

Date

2019-06-10

Authors

König, Christian

Fahy, Stephen B.

Greer, James C.

Publisher

American Physical Society

Published Version

10.1103/PhysRevMaterials.3.065002

Abstract

The structure of thin terminated Bi(1 1 1) films of approximately 1 nm 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.

Keywords

Native oxide model , Passivation , Bi(1 1 1) film

Citation

König, C., Fahy, S. B. and Greer, J.C., 2019. Structural modification of thin Bi (1 1 1) films by passivation and native oxide model. Physical Review Materials, 3(6), 065002. (19 pp.). DOI:10.1103/PhysRevMaterials.3.065002