Comparisons between adsorption and diffusion of alkali, alkaline earth metal atoms on silicene and those on silicane: Insight from first-principles calculations

doi:10.1088/1674-1056/25/6/067103

Abstract

The adsorption and diffusion behaviors of alkali and alkaline-earth metal atoms on silicane and silicene are both investigated by using a first-principles method within the frame of density functional theory. Silicane is staler against the metal adatoms than silicene. Hydrogenation makes the adsorption energies of various metal atoms considered in our calculations on silicane significantly lower than those on silicene. Similar diffusion energy barriers of alkali metal atoms on silicane and silicene could be observed. However, the diffusion energy barriers of alkali-earth metal atoms on silicane are essentially lower than those on silicene due to the small structural distortion and weak interaction between metal atoms and silicane substrate. Combining the adsorption energy with the diffusion energy barriers, it is found that the clustering would occur when depositing metal atoms on perfect hydrogenated silicene with relative high coverage. In order to avoid forming a metal cluster, we need to remove the hydrogen atoms from the silicane substrate to achieve the defective silicane. Our results are helpful for understanding the interaction between metal atoms and silicene-based two-dimensional materials.

Keywords: first-principles calculations silicene and silicane atom adsorption atom diffusion

Received: 27 January 2016
Revised: 26 February 2016
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	68.43.Bc	(Ab initio calculations of adsorbate structure and reactions)
	68.43.Jk	(Diffusion of adsorbates, kinetics of coarsening and aggregation)
	68.65.-k	(Low-dimensional, mesoscopic, nanoscale and other related systems: structure and nonelectronic properties)

Fund:

Project supported by the Natural Science Foundation of Jiangxi Province, China (Grant Nos. 20152ACB21014, 20151BAB202006, and 20142BAB212002) and the Fund from the Jiangxi Provincial Educational Committee, China (Grant No. GJJ14254). Bo Xu is also supported by the Oversea Returned Project from the Ministry of Education, China.

Corresponding Authors: Bo Xu
E-mail: bxu4@mail.ustc.edu.cn

Cite this article:

Bo Xu(徐波), Huan-Sheng Lu(卢欢胜), Bo Liu(刘波), Gang Liu(刘刚), Mu-Sheng Wu(吴木生), Chuying Ouyang(欧阳楚英) Comparisons between adsorption and diffusion of alkali, alkaline earth metal atoms on silicene and those on silicane: Insight from first-principles calculations 2016 Chin. Phys. B 25 067103

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Comparisons between adsorption and diffusion of alkali, alkaline earth metal atoms on silicene and those on silicane: Insight from first-principles calculations

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