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Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations
Using first-principles plane-wave calculations, we investigate two-dimensional 2D honeycomb structure of group-IV elements and their binary compounds as well as the compounds of group III-V elements.
Two- and one-dimensional honeycomb structures of silicon and germanium.
First-principles calculations of structure optimization, phonon modes, and finite temperature molecular dynamics predict that silicon and germanium can have stable, two-dimensional, low-buckled, honeycomb structures, which show remarkable electronic and magnetic properties, which are size and orientation dependent.
Monolayer behaviour in bulk ReS2 due to electronic and vibrational decoupling.
A new member of the family ofemiconducting transition metal dichalcogenides, rhenium disulphide (ReS2), where such variation is absent and bulk behaves as electronically and vibrationally decoupled monolayers stacked together.
Stable, Single-Layer MX2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure
Recent studies have revealed that single-layer transition-metal oxides and dichalcogenides (MX2) might offer properties superior to those of graphene. So far, only very few MX2 compounds have been
Chlorine Adsorption on Graphene: Chlorographene
We perform first-principles structure optimization, phonon frequency, and finite temperature molecular dynamics calculations based on density functional theory to study the interaction of chlorine
Spintronic Properties of Zigzag-Edged Triangular Graphene Flakes
We investigate quantum transport properties of triangular graphene flakes with zigzag edges by using first principles calculations. Triangular graphene flakes have large magnetic moments which vary
Anomalous Raman spectra and thickness-dependent electronic properties of WSe2
Typical Raman spectra of transition metal dichalcogenides (TMDs) display two prominent peaks, E2g and A1g, that are well separated from each other. We find that these modes are degenerate in bulk
Structures of fluorinated graphene and their signatures
Recent synthesis of fluorinated graphene introduced interesting stable derivatives of graphene. In particular, fluorographene (CF), namely fully fluorinated chair conformation, is found to display
Environmental Changes in MoTe2 Excitonic Dynamics by Defects-Activated Molecular Interaction.
The X-ray photoelectron spectroscopy measurements and DFT calculations suggest that the presence of defects and functionalization of these defect sites with O2 molecules strongly dictate their material properties and aging response by changing the excitonic dynamics due to deep or shallow states that are created within the optical band gap.
Structural Transitions in Monolayer MoS2 by Lithium Adsorption
Based on first-principles calculations, we study the structural stability of the H and T phases of monolayer MoS2 upon Li doping. Our calculations demonstrate that it is possible to stabilize a