相关论文: Band gap engineering by functionalization of BN sh…
Band gap modification for small-diameter (1 nm) silicon nanowires resulting from the use of different species for surface termination is investigated by density functional theory calculations. Because of quantum confinement, small-diameter…
Natural and resonant oscillations of suspended circular graphene and hexagonal boron nitride (h-BN) membranes (single-layer sheets lying on a flat substrate having a circular hole of radius $R$) have been simulated using full-atomic models.…
Lacking a band gap largely limits the application of graphene in electronic devices. Previous study shows that grain boundaries (GBs) in polycrystalline graphene can dramatically alter the electrical properties of graphene. Here, we…
We report on optical properties of various polymorphs of hafnia predicted within the framework of density functional theory. The full potential linearised augmented plane wave method was employed together with the Tran-Blaha modified…
Bound electron pairs (BEPs) with energy in the band gap are interesting because they can participate in charge and spin transport in modern topologically nontrivial materials. We address the problem of their stability and study the…
The excitation spectrum and the band structure of a Bose-Einstein condensate in a periodic potential are investigated. Analyses within full 3D systems, finite 1D systems, and ideal periodic 1D systems are compared. We find two branches of…
The band structure of a strongly correlated semiconductor as NiO has been the object of much debate [PRL 103, 036404 (2009); PRL 102, 226401 (2009)]. Most authors, using computational techniques well beyond the simple density functional…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
Covalent organic frameworks (COFs) offer a high degree of chemical and structural flexibility. There is a large family of COFs built from 2D sheets that are stacked to form extended crystals. While it has been common to represent the…
Molecular adsorption at the surface of a 2D material poses numerous questions regarding the modification to the band structure and interfacial states, which of course deserve full attention. In line with this, first-principle density…
We report $ab$ $initio$ band diagram and optical absorption spectra of hexagonal boron nitride ($h$-BN), focusing on unravelling how the completeness of basis set for $GW$ calculations and how electron-phonon interactions (EPIs) impact on…
The properties of graphene-like BC$_6$N semiconductor are studied using density functional theory taking into account the attractive interaction between B and N atoms. In the presence of a strong attractive interaction between B and N…
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
Two-dimensional (2D) materials, such as graphene and transition metal dichalcogenides have attracted great attention because of the rich physics and potential applications in next-generation nano-sized electronic devices. Recently,…
The electronic structure of Sc1-xVxNy epitaxial films with different alloying concentrations of V are investigated with respect to effects on thermoelectric properties. Band structure calculations on Sc0.75V0.25N indicate that V 3d states…
The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the…
We report on the controlled growth of h-BN/graphite by means of molecular beam epitaxy (MBE). X-ray photoelectron spectroscopy (XPS) suggests an interface without any reaction or intermixing, while the angle resolved photoemission…
Using full potential density functional calculations within local density approximation (LDA), we found strain tunable band gaps of two-dimensional (2D) hexagonal BN (h-BN) and AlN (h-AlN) by application of in-plane homogeneous biaxial…
A survey is presented of current investigations of the impact of band structure effects on various aspects of the interaction of charged particles with real solids. The role that interband transitions play in the decay mechanism of bulk…
A newly synthesized layered material C2N was investigated based on many- body perturbation theory using GW plus Bethe-Salpeter equation approach. The electronic band gap was determined to be ranging from 3.75 to 1.89 eV from monolayer to…