相关论文: Chemical functionalization, electronic and dielect…
Using first-principle plane wave method we investigate the effects of static charging on structural, elastic, electronic and magnetic properties of suspended, single layer graphene, graphane, fluorographene, BN and MoS2 in honeycomb…
Density function theory is the workhorse of modern electronic structure theory. However, its accuracy in practical calculations is limited by the choice of the exchange-correlation potential. In this respect, two-dimensional materials pose…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
We use a tight binding approach and density functional theory calculations to study the band structure of graphene/hexagonal boron nitride bilayer system in the most stable configuration. We show that an electric field applied in the…
We have addressed the existing ambiguity regarding the effect of process-induced strain in the underlying GaN layer on AlGaN/GaN heterostructure properties. The bandgaps and offsets for AlGaN on strained GaN are first computed using a cubic…
The electronic properties of TiO$_2$ nanostructure are explored using density functional theory. The adsorption properties of acetone on TiO$_2$ nanostructure are studied in terms of adsorption energy, average energy gap variation and…
The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are studied using electronic band structure calculations. It was shown that energy…
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…
Recently a stable monolayer of antimony in buckled honeycomb structure called antimonene was successfully grown on 3D topological insulator Bi$_2$Te$_3$ and Sb$_2$Te$_3$, which displays semiconducting properties. By first principle…
Using first-principles full-potential density functional calculations, we predict that mechanically tunable band-gap is realizable in ZnS monolayer in graphene-like honeycomb structure by application of in-plane homogeneous biaxial strain.…
Electronic properties of the graphene layer sandwiched between two hexagonal boron nitride sheets have been studied using the first-principles calculations and the minimal tight-binding model. It is shown that for the ABC-stacked structure…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
There is a tunable band gap in ABC-stacked few-layer graphene (FLG) via applying a vertical electric field, but the operation of FLG-based field effect transistor (FET) requires two gates to create a band gap and tune channel's conductance…
Employing density functional theory based calculations, we investigate structural, vibrational and strain-dependent electronic properties of an ultra-thin CdTe crystal structure that can be de- rived from its bulk counterpart. It is found…
The ability to control the size of the electronic bandgap is an integral part of solid-state technology. Atomically-thin two-dimensional crystals offer a new approach for tuning the energies of the electronic states based on the interplay…
The anchoring of benzene molecules on lithium adsorption sites at the surface of graphene and nanoribbons thereof are investigated. The effects of adsorbate densities, specific adsorption locations, and spin states on the structural…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
Mechanical deformations, either spontaneously occurring during sample preparation or purposely induced in their nanoscale manipulation, drastically affect the electronic and optical properties of transition metal dichalcogenide monolayers.…
Following recently published study of Prezhdo and coworkers (JPC Letters, 2014, 5, 4129-4133), we report a systematic investigation of how monovalent and divalent ions influence valence electronic structure of graphene. Pure density…
The chapter generalizes results on influence of uniaxial strain and adsorption on the electron states and charge transport or localization in graphene with different configurations of imperfections (point defects): resonant (neutral)…