Now showing items 41-44 of 44
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 ...
Silicon does not have a naturally occurring layered allotrope like graphite. However, it is possible to grow monolayer silicene on substrates, as we have seen in Chap. 3. Extending this idea further, one may wonder whether ...
Hexagonal AlN: Dimensional-crossover-driven band-gap transition
(American Physical Society, 2015-02-27)
Motivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas, Appl. Phys. Lett. 103, 251605 (2013)APPLAB0003-695110.1063/1.4851239], we investigate structural, electronic, and ...
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 ...