Jump to main content
Jump to site search

Issue 34, 2015
Previous Article Next Article

The effect of impurities in ultra-thin hydrogenated silicene and germanene: a first principles study

Author affiliations

Abstract

Spin polarized density functional theory within the GGA–PBE and HSE06 approach for the exchange correlation term has been used to investigate the stability and electronic properties of nitrogen and boron impurities in single layers of silicane and germanane. We have observed that these impurities have lower formation energies in silicane and germanane when compared to their counterparts in graphane. We have also noticed that the adsorption of H atoms in the vicinity of defects stabilizes the system. In addition, we have shown that the electronic properties of silicane and germanane can be tuned when N and B are incorporated in the Si and Ge network. N-doping and B-doping give rise to n-type and p-type semiconductor properties. However, the adsorption of H atoms quenches the doping effects.

Graphical abstract: The effect of impurities in ultra-thin hydrogenated silicene and germanene: a first principles study

Back to tab navigation

Publication details

The article was received on 16 Jun 2015, accepted on 27 Jul 2015 and first published on 27 Jul 2015


Article type: Paper
DOI: 10.1039/C5CP03489B
Author version
available:
Download author version (PDF)
Phys. Chem. Chem. Phys., 2015,17, 22210-22216

  •   Request permissions

    The effect of impurities in ultra-thin hydrogenated silicene and germanene: a first principles study

    C. J. Rupp, S. Chakraborty, R. Ahuja and R. J. Baierle, Phys. Chem. Chem. Phys., 2015, 17, 22210
    DOI: 10.1039/C5CP03489B

Search articles by author

Spotlight

Advertisements