Now showing items 1-6 of 6
Quantum-Transport Characteristics of a p–n Junction on Single-Layer TiS3
By using density functional theory and non-equilibrium Green′s function-based methods, we investigated the electronic and transport properties of a TiS3 monolayer p–n junction. We constructed a lateral p–n junction on a ...
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 ...
Stable monolayer α-phase of CdTe: Strain-dependent properties
(Royal Society of Chemistry, 2017)
CdTe is a well known and widely used binary compound for optoelectronic applications. In this study, we propose the thinnest, free standing monolayer of CdTe which has a tetragonal-PbO (α-PbO) symmetry. The structural, ...
Hydrogen-induced structural transition in single layer ReS2
(IOP Publishing, 2017-09)
By performing density functional theory-based calculations, we investigate how structural, electronic and mechanical properties of single layer ReS2 can be tuned upon hydrogenation of its surfaces. It is found that a stable, ...
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 ...
Mechanical properties of monolayer GaS and GaSe crystals
(American Physical Society, 2016-12)
The mechanical properties of monolayer GaS and GaSe crystals are investigated in terms of their elastic constants: in-plane stiffness (C), Poisson ratio (ν), and ultimate strength (σU) by means of first-principles calculations. ...