Issue 39, 2018

Structural stability and electronic properties of alkaline-earth metal induced Si(111)-(3 × 2) surfaces

Abstract

Alkaline-earth metal (Ca, Sr, and Ba) induced Si(111)-(3 × 2) honeycomb chain-channel (HCC) surfaces have been systematically studied by means of ab initio calculations. The large adsorption energy and anisotropic diffusion energy barriers ensure the high structural stability of the one-dimensional HCC structure. Electronic band structures and band-decomposed charge density distributions reveal that the first conduction band and the third valence band level are contributed by the surface Si and metal atoms, while the top first and second valence bands are caused by the bulk silicon atoms. These results identify a larger surface band gap of 1.65–1.68 eV and provide an excellent explanation for the recent experimental observations of a band gap of 1.7 eV for the Sr/Si(111)-(3 × 2) HCC surface.

Graphical abstract: Structural stability and electronic properties of alkaline-earth metal induced Si(111)-(3 × 2) surfaces

Supplementary files

Article information

Article type
Paper
Submitted
09 Jul 2018
Accepted
10 Sep 2018
First published
10 Sep 2018

Phys. Chem. Chem. Phys., 2018,20, 25235-25239

Structural stability and electronic properties of alkaline-earth metal induced Si(111)-(3 × 2) surfaces

J. Chai, Z. Li, L. Xu and J. Wang, Phys. Chem. Chem. Phys., 2018, 20, 25235 DOI: 10.1039/C8CP04323J

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements