相关论文: Band gap engineering by functionalization of BN sh…

We studied the band gap of {\beta}-PtO2 using first-principles calculations based on density functional theory (DFT). The results are obtained within the framework of generalized gradient approximation (GGA), GGA+U, GW and the hybrid…

The emerging interest in van der Waals heterostructures as new materials for opto-electronics and photonics poses questions about their stability and structure-property relations. In the framework of density-functional and many-body…

Structures and electronic properties of rhombohedral [111] and [110] bismuth nanowires are calculated with the use of density functional theory. The formation of an energy band gap from quantum confinement is studied and to improve…

We report systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH$_2$, NaNH$_2$, KNH$_2$, and RbNH$_2$. The ground state…

The band structure of the novel low-temperature thermoelectric material, \CBT, is calculated and analyzed using the semi-classic transport equations. It is shown that to obtain a quantitative agreement with measured transport properties a…

Two-dimensional ultrawide bandgap materials, with bandgaps significantly wider than 3.4 eV, have compelling potential advantages in nano high-power semiconductor, deep-ultraviolet optoelectronics, and so on. Recently, two-dimensional…

Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using borophene because, as we will show in this letter, obtaining regions of the electronic bandstructure which act…

The band structures of strained graphene nanoribbons (GNRs) are examined by a tight binding Hamiltonian that is directly related to the type and strength of strains. Compared to the two-dimensional graphene whose band gap remains close to…

Search for low-dimensional materials with unique electronic properties is important for the development of electronic devices in nano scale. Through systematic first-principles calculations, we found that the band gaps of the…

In this Letter, we put forward a resolution to the prolonged ambiguity in energy band gaps between theory and experiments of fabricated graphene nanoribbons (GNRs). Band structure calculations using density functional theory are performed…

We utilized a simple, robust, first principle method, based on basis set optimization with the BZW-EF method, to study the electronic and related properties of transition metal mono-nitrides: ScN and YN. We solved the KS system of equations…

Integration of organic semiconductors into flexible electronics requires that their optoelectronic properties remain stable under mechanical deformation. Among these, the optical band gap governs exciton generation and limits photovoltaic…

We have studied the electronic structure of InN and GaN employing G0W0 calculations based on exact-exchange density-functional theory. For InN our approach predicts a gap of 0.7 eV. Taking the Burnstein-Moss effect into account, the…

Most popular atomically thin carbon material, called graphene, has got no band gap and this particular property of graphene makes it less useful from the aspect of nanoscale transistor devices. The band gap can be introduced in the graphene…

The complex band structure of an isolated polyethylene chain is calculated within Density Functional Theory (DFT). A plane wave basis and ultrasoft pseudopotentials are used. The results are compared with those obtained via a local basis…

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…

In this letter, we demonstrate the first BN/Graphene/BN field effect transistor for RF applications. The BN/Graphene/BN structure can preserve the high mobility of graphene, even when it is sandwiched between a substrate and a gate…

We model boron and nitrogen doped/codoped monolayer graphene to study its stability, interaction energy, electronic and thermal properties using density functional theory. It is found that a doped graphene sheet with non-bonded B or N atoms…

It is shown, by DFT calculations, that the uniform functionalization of upper layer of graphite by hydrogen or fluorine does not change essentially its bonding energy with the underlying layers, whereas the functionalization by phenyl…

We have investigated low-frequency 1/f noise in the boron nitride - grapheme - boron nitride heterostructure field - effect transistors on Si/SiO2 substrates (f is a frequency). The device channel was implemented with a single layer…