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Theoretical progress in graphene physics has largely relied on the application of a simple nearest-neighbor tight-binding model capable of predicting many of the electronic properties of this material. However, important features that…
Layered hexagonal Gamma--GeSe, a new polymorph of GeSe synthesized recently, shows strikingly high electronic conductivity in its bulk form (even higher than graphite) while semiconducting in the case of monolayer (1L). In this work, by…
Penta-graphene is a quasi-two-dimensional carbon allotrope consisting of a pentagonal lattice in which both sp2 and sp3-like carbons are present. Unlike graphene, penta-graphene exhibits a non-zero bandgap, which opens the possibility of…
Bandgap engineering by substituting C with B and N atoms in graphene has been shown to be a promising way to improve semiconducting properties of graphene. Such hybridized monolayers consisting of hexagonal BN phases in graphene (h-BNC)…
We investigate the effect of hydrogen coverage on the optical conductivity of single-side hydrogenated graphene from first principles calculations. To account for different degrees of uniform hydrogen coverage we calculate the complex…
Atomically thin graphite, known as graphene, has been a marvel in material science because of its exceptional properties, novel physics and promising applications. Atomically thin diamond, called diamane, has also attracted considerable…
Optical and electronic properties of two dimensional few layers graphitic silicon carbide (GSiC), in particular monolayer and bilayer, are investigated by density functional theory and found different from that of graphene and silicene.…
The effect of hydrogenation on the topography and the electronic properties of graphene and graphite surfaces are studied by scanning tunneling microscopy and spectroscopy. The surfaces are chemically modified using Ar/H2 plasma. Analyzing…
By means of the first-principles calculations combined with the tight-binding approximation, the strain-induced semiconductor-semimetal transition in graphdiyne is discovered. It is shown that the band gap of graphdiyne increases from 0.47…
Here we report two-dimensional (2D) single-crystalline holey-graphyne (HGY) created an interfacial two-solvent system through a Castro-Stephens coupling reaction from 1,3,5-tribromo-2,4,6-triethynylbenzene. HGY is a new type of 2D carbon…
In this study, we conduct a first-principles analysis to explore the structural and electronic properties of curved biphenylene/graphene lateral junctions (BPN/G). We start our investigation focusing on the energetic stability of BPN/G by…
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…
Heat has always been a killing matter for traditional semiconductor machines. The underlining physical reason is that the intrinsic carrier density of a device made from a traditional semiconductor material increases very fast with a rising…
We investigate the electronic, thermal, and optical characteristics of graphene like SiC$_x$ structure using model calculations based on density functional theory. The change in the energy bandgap can be tuned by the Si atomic…
We report on an investigation of quasi-free-standing graphene on 6H-SiC(0001) which was prepared by intercalation of hydrogen under the buffer layer. Using infrared absorption spectroscopy we prove that the SiC(0001) surface is saturated…
In this document we explore graphene, a two-dimensional material with remarkable properties. We center our discussion around its electronic characteristics and their applications. We begin by giving a simple electronic model which will then…
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…
A recipe on how to engineer a band gap in the energy spectrum for the carriers in graphene is conveyed. It is supported by a series of numerical simulations inspired by an analytical result based on the opening of a band gap in periodically…
Based on first-principles calculations, we resent a method to reveal the elastic properties of recently synthesized monolayer hydrocarbon, graphane. The in-plane stiffness and Poisson's ratio values are found to be smaller than those of…
Graphene is a promising candidate for future electronic applications. Manufacturing graphene-based electronic devices typically requires graphene transfer from its growth substrate to another desired substrate. This key step for device…