The equilibrium geometry and electronic structure of Bi nanolines on clean and hydrogenated Si(001) surfaces

Miwa, R.H., MacLeod, J.M., McLean, A.B., & Srivastava, G.P. (2005) The equilibrium geometry and electronic structure of Bi nanolines on clean and hydrogenated Si(001) surfaces. Nanotechnology, 16(10), pp. 2427-2435.

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Abstract

The equilibrium geometry, electronic structure and energetic stability of Bi nanolines on clean and hydrogenated Si(001) surfaces have been examined by means of ab initio total energy calculations and scanning tunnelling microscopy. For the Bi nanolines on a clean Si surface the two most plausible structural models, the Miki or M model (Miki et al 1999 Phys. Rev. B 59 14868) and the Haiku or H model (Owen et al 2002 Phys. Rev. Lett. 88 226104), have been examined in detail. The results of the total energy calculations support the stability of the H model over the M model, in agreement with previous theoretical results. For Bi nanolines on the hydrogenated Si(001) surface, we find that an atomic configuration derived from the H model is also more stable than an atomic configuration derived from the M model. However, the energetically less stable (M) model exhibits better agreement with experimental measurements for equilibrium geometry. The electronic structures of the H and M models are very similar. Both models exhibit a semiconducting character, with the highest occupied Bi-derived bands lying at ~0.5 eV below the valence band maximum. Simulated and experimental STM images confirm that at a low negative bias the Bi lines exhibit an 'antiwire' property for both structural models.

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ID Code: 89938
Item Type: Journal Article
Refereed: Yes
DOI: 10.1088/0957-4484/16/10/073
ISSN: 1361-6528
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2005 IOP Publishing Ltd
Deposited On: 07 Apr 2016 00:21
Last Modified: 07 Apr 2016 00:21

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