Band gap opening in silicene on MgBr2(0001) induced by Li and Na

Jiajie Zhu; Udo Schwingenschlögl

doi:10.1021/am5052697

Band gap opening in silicene on MgBr2(0001) induced by Li and Na

Jiajie Zhu, Udo Schwingenschlögl

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

Silicene consists of a monolayer of Si atoms in a buckled honeycomb structure and is expected to be well compatible with the current Si-based technology. However, the band gap is strongly influenced by the substrate. In this context, the structural and electronic properties of silicene on MgBr2(0001) modified by Li and Na are investigated by first-principles calculations. Charge transfer from silicene (substrate) to substrate (silicene) is found for substitutional doping (intercalation). As compared to a band gap of 0.01 eV on the pristine substrate, strongly enhanced band gaps of 0.65 eV (substitutional doping) and 0.24 eV (intercalation) are achieved. The band gap increases with the dopant concentration.

Original language	English (US)
Pages (from-to)	19242-19246
Number of pages	5
Journal	ACS Applied Materials & Interfaces
Volume	6
Issue number	21
DOIs	https://doi.org/10.1021/am5052697
State	Published - Oct 27 2014

ASJC Scopus subject areas

General Materials Science

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title = "Band gap opening in silicene on MgBr2(0001) induced by Li and Na",

abstract = "Silicene consists of a monolayer of Si atoms in a buckled honeycomb structure and is expected to be well compatible with the current Si-based technology. However, the band gap is strongly influenced by the substrate. In this context, the structural and electronic properties of silicene on MgBr2(0001) modified by Li and Na are investigated by first-principles calculations. Charge transfer from silicene (substrate) to substrate (silicene) is found for substitutional doping (intercalation). As compared to a band gap of 0.01 eV on the pristine substrate, strongly enhanced band gaps of 0.65 eV (substitutional doping) and 0.24 eV (intercalation) are achieved. The band gap increases with the dopant concentration.",

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T1 - Band gap opening in silicene on MgBr2(0001) induced by Li and Na

AU - Zhu, Jiajie

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).

PY - 2014/10/27

Y1 - 2014/10/27

N2 - Silicene consists of a monolayer of Si atoms in a buckled honeycomb structure and is expected to be well compatible with the current Si-based technology. However, the band gap is strongly influenced by the substrate. In this context, the structural and electronic properties of silicene on MgBr2(0001) modified by Li and Na are investigated by first-principles calculations. Charge transfer from silicene (substrate) to substrate (silicene) is found for substitutional doping (intercalation). As compared to a band gap of 0.01 eV on the pristine substrate, strongly enhanced band gaps of 0.65 eV (substitutional doping) and 0.24 eV (intercalation) are achieved. The band gap increases with the dopant concentration.

AB - Silicene consists of a monolayer of Si atoms in a buckled honeycomb structure and is expected to be well compatible with the current Si-based technology. However, the band gap is strongly influenced by the substrate. In this context, the structural and electronic properties of silicene on MgBr2(0001) modified by Li and Na are investigated by first-principles calculations. Charge transfer from silicene (substrate) to substrate (silicene) is found for substitutional doping (intercalation). As compared to a band gap of 0.01 eV on the pristine substrate, strongly enhanced band gaps of 0.65 eV (substitutional doping) and 0.24 eV (intercalation) are achieved. The band gap increases with the dopant concentration.

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Band gap opening in silicene on MgBr2(0001) induced by Li and Na

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