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

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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

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