Now showing items 1-4 of 4
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 ...
Structural changes in a Schiff base molecular assembly initiated by scanning tunneling microscopy tip
(IOP Publishing, 2016-07)
We report the controlled self-organization and switching of newly designed Schiff base (E)-4-((4-(phenylethynyl) benzylidene) amino) benzenethiol (EPBB) molecules on a Au (111) surface at room temperature. Scanning tunneling ...
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 ...
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 ...