First-principles simulations on the new hybrid phases of germanene with alkali metal atoms coverage

First-principles simulations on the new hybrid phases of germanene with alkali metal atoms coverage Article history: We present first-principles calculations of a new type hybrid phases composed by buckled germanene Received 18 August 2015 with saturated or half-saturated alkali metal atoms adsorption. Our energetics and electronic structure Received in revised form 4 November 2015 analysis suggests that adsorbed alkali metal atoms (Li, Na, K) can be used as covered adatoms to synthesize Accepted 6 November 2015 germanene-based new phases in two dimensional. The predicted new phases of Ge X and Ge X (X = Li, 2 2 2 1 Available online 10 November 2015 Na, K) relative to the single germanene sheet could exist at room temperature. The formation energy of Ge Li configuration obtained from complete lithiation is even more favorable than that of germanane. 2 2 Keywords: Charge transfer is significant between the alkali metal atoms and Ge, indicating the ionic interactions Germanene between them. Furthermore, our charge density analysis indicates that covalent component in some Hybrid phase extent exists in Ge X and Ge X (X = Li, Na, K) 2D phases, which even leads the complete lithiated 2 2 2 1 Alkali metal atom germanene into a semiconductor with an energy gap of 0.14 eV. We report that 2D http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Applied Surface Science Elsevier

First-principles simulations on the new hybrid phases of germanene with alkali metal atoms coverage

Loading next page...
 
/lp/elsevier/first-principles-simulations-on-the-new-hybrid-phases-of-germanene-JrJ8gPQq0J
Publisher
Elsevier
Copyright
Copyright © 2015 Elsevier B.V.
ISSN
0169-4332
eISSN
1873-5584
D.O.I.
10.1016/j.apsusc.2015.11.050
Publisher site
See Article on Publisher Site

Abstract

Article history: We present first-principles calculations of a new type hybrid phases composed by buckled germanene Received 18 August 2015 with saturated or half-saturated alkali metal atoms adsorption. Our energetics and electronic structure Received in revised form 4 November 2015 analysis suggests that adsorbed alkali metal atoms (Li, Na, K) can be used as covered adatoms to synthesize Accepted 6 November 2015 germanene-based new phases in two dimensional. The predicted new phases of Ge X and Ge X (X = Li, 2 2 2 1 Available online 10 November 2015 Na, K) relative to the single germanene sheet could exist at room temperature. The formation energy of Ge Li configuration obtained from complete lithiation is even more favorable than that of germanane. 2 2 Keywords: Charge transfer is significant between the alkali metal atoms and Ge, indicating the ionic interactions Germanene between them. Furthermore, our charge density analysis indicates that covalent component in some Hybrid phase extent exists in Ge X and Ge X (X = Li, Na, K) 2D phases, which even leads the complete lithiated 2 2 2 1 Alkali metal atom germanene into a semiconductor with an energy gap of 0.14 eV. We report that 2D

Journal

Applied Surface ScienceElsevier

Published: Jan 1, 2016

References

You’re reading a free preview. Subscribe to read the entire article.


DeepDyve is your
personal research library

It’s your single place to instantly
discover and read the research
that matters to you.

Enjoy affordable access to
over 12 million articles from more than
10,000 peer-reviewed journals.

All for just $49/month

Explore the DeepDyve Library

Unlimited reading

Read as many articles as you need. Full articles with original layout, charts and figures. Read online, from anywhere.

Stay up to date

Keep up with your field with Personalized Recommendations and Follow Journals to get automatic updates.

Organize your research

It’s easy to organize your research with our built-in tools.

Your journals are on DeepDyve

Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.

All the latest content is available, no embargo periods.

See the journals in your area

Monthly Plan

  • Read unlimited articles
  • Personalized recommendations
  • No expiration
  • Print 20 pages per month
  • 20% off on PDF purchases
  • Organize your research
  • Get updates on your journals and topic searches

$49/month

Start Free Trial

14-day Free Trial

Best Deal — 39% off

Annual Plan

  • All the features of the Professional Plan, but for 39% off!
  • Billed annually
  • No expiration
  • For the normal price of 10 articles elsewhere, you get one full year of unlimited access to articles.

$588

$360/year

billed annually
Start Free Trial

14-day Free Trial