Now showing items 1-5 of 5
α-Silicene as oxidation-resistant ultra-thin coating material
(Beilstein-Institut Zur Forderung der Chemischen Wissenschaften, 2017)
By performing density functional theory (DFT)-based calculations, the performance of a-silicene as oxidation-resistant coating on Ag(111) surface is investigated. First of all, it is shown that the Ag(111) surface is quite ...
Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene
(Beilstein-Institut Zur Forderung der Chemischen Wissenschaften, 2017-08)
Using first-principles density functional theory calculations, we investigate adsorption properties and the diffusion mechanism of a Li atom on hydrogenated single-layer α- and β-silicene on a Ag(111) surface. It is found ...
Structural, electronic and phononic properties of PtSe2: From monolayer to bulk
(Institute of Physics Publishing, 2018-06)
The layer dependent structural, electronic and vibrational properties of the 1T phase of two dimensional (2D) platinum diselenide are investigated by means of state-of-the-art first-principles calculations. The main findings ...
Hydrogenation-driven phase transition in single-layer TiSe2
(IOP Publishing, 2017-11)
First-principles calculations based on density-functional theory are used to investigate the effects of hydrogenation on the structural, vibrational, thermal and electronic properties of the charge density wave (CDW) phase ...
Stability, electronic and phononic properties of β and 1T structures of SiTex (x = 1, 2) and their vertical heterostructures
(IOP Publishing, 2017-08)
By performing first-principles calculations, we predict a novel, stable single layer phase of silicon ditelluride, 1T-SiTe2, and its possible vertical heterostructures with single layer β-SiTe. Structural optimization and ...