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

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König, Christian, Fahy, Stephen and Greer, James C. (2019) Structural modification of thin Bi(1 1 1) films by passivation and native oxide model. Physical Review Materials, 3 (6). ISSN 2475-9953

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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.

Item Type: Article
Additional Information: ©2019 American Physical Society.
Schools/Departments: University of Nottingham Ningbo China > Faculty of Science and Engineering > Department of Electrical and Electronic Engineering
Identification Number: 10.1103/PhysRevMaterials.3.065002
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URL Type
https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.3.065002
Publisher
Depositing User: Wu, Cocoa
Date Deposited: 22 Jul 2019 08:54
Last Modified: 22 Jul 2019 08:54
URI: https://eprints.nottingham.ac.uk/id/eprint/57109

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