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We report on transport properties of the controllable large area MoSO/Reduced graphene oxide(RGO) heterostructures electrodeposited on FTO substrates and its comparision with theoretical calculations on MoSo/Gr. I-V characteristics of the…
We report how the electron transport through a solid-state metal/Gly-Gly-His tripeptide (GGH) monolayer/metal junction and the metal/GGH work function are modified by the GGH complexation with Cu2+ ions. Conducting AFM is used to measure…
The exceptional mechanical properties of graphene have made it attractive for nano-mechanical devices and functional composite materials. Two key aspects of graphene's mechanical behavior are its elastic and adhesive properties. These are…
The electronic properties of graphene nano-flakes (GNFs) with different edge passivation is investigated by using density functional theory. Passivation with F and H atoms are considered: C$_{N_c}$ X$_{N_x}$ (X=F or H). We studied GNFs with…
We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…
We present a comparative study of high carrier density transport in mono-, bi-, and trilayer graphene using electric-double-layer transistors to continuously tune the carrier density up to values exceeding 10^{14} cm^{-2}. Whereas in…
Phosphorene and its components are highly reactive to oxygen when exposed to ambient conditions due to the presence of lone pairs of electrons on phosphorus atoms. Functionalization serves as a solution to prevent the chemical degradation…
Density functional theory simulations with conventional (PBE) and hybrid (HSE06) functionals were performed to investigate the structural and electronic properties of MXene monolayers, \ce{Ti_{n+1}C_n} and \ce{Ti_{n+1}N_n} ($n$ = 1--9) with…
We present a route to non-destructive functionalization of graphene via assembly of vertical all-carbon van der Waals heterostructures. To this end, we employ singlelayer graphene (SLG) sheets grown by low-pressure methane CVD on Cu foils…
Multilayer graphene with rhombohedral and Bernal stacking are supposed to be metallic, as predicted by density functional theory calculations using semi-local functionals. However recent angular resolved photoemission and transport data…
While preserving many of the unusual features of single-layer graphene, few-layer graphene (FLG) provides a richness and flexibility of electronic structure that render this set of materials of great interest for both fundamental studies…
We introduce the idea that the electronic band structure of a charge density wave system may mimic the electronic structure of graphene. In that case a class of materials quite different from graphene might be opened up to exploit…
In this work, we demonstrate interfacial charge transfer-driven transport enhancement in few-layer graphene monolayer MoS2 vertical heterostructure field-effect transistor. Raman scattering and Raman intensity mapping results confirm the…
The density functional theory (DFT) is used to investigate the mechanical properties of pure, fully hydrogenated, semi-hydrogenated, fully fluorinated, and semi-fluorinated germanene sheets, including Young's and bulk moduli, and plastic…
Motivated by a recent experiment reporting on the possible application of graphene as sensors, we calculate transport properties of 2D graphene monolayers in the presence of adsorbed molecules. We find that the adsorbed molecules, acting as…
By combining continuum elasticity theory and tight-binding atomistic simulations, we work out the constitutive nonlinear stress-strain relation for graphene stretching elasticity and we calculate all the corresponding nonlinear elastic…
We present a density functional theory study of low density bromination of graphene and graphite, finding significantly different behaviour in these two materials. On graphene we find a new Br2 form where the molecule sits perpendicular to…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
Alkali metal atoms (Li, Na, K, Rb, Cs), dimers and (2$\times$2) monolayers on a graphite (0001) surface have been studied using density functional theory, pseudopotentials, and a periodic substrate. The adatoms bind at the hollow site…
The ability to perform first-principles calculations of electronic and vibrational properties of two-dimensional heterostructures in a field-effect setup is crucial for the understanding and design of next-generation devices. We present…