Related papers: Band Gap Engineering of Two-Dimensional Nitrogene
Despite the weak nature of interlayer forces in transition metal dichalcogenide (TMD) materials, their properties are highly dependent on the number of layers in the few-layer two-dimensional (2D) limit. Here, we present a combined scanning…
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…
By means of ab initio calculations we investigate the possibility of existence of a boron nitride (BN) porous two-dimensional nanosheet which is geometrically similar to the carbon allotrope known as biphenylene carbon. The proposed…
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…
Semiconductor heterostructures are fundamental building blocks for many important device applications. The emergence of two-dimensional semiconductors opens up a new realm for creating heterostructures. As the bandgaps of transition metal…
Several IV-VI semiconductor compounds made of heavy atoms, such as Pb$_{1-x}$Sn$_{x}$Te, may undergo band-inversion at the $L$ point of the Brillouin zone upon variation of their chemical composition. This inversion gives rise to…
Energy band realignment at the interfaces between materials in heterostructures can give rise to unique electronic characteristics and non-trivial low-dimensional charge states. In a homojunction of monolayer and multilayer MoS$_2$, the…
We perform a comprehensive first-principles study of the electronic properties of phosphorene nanoribbons, phosphorene nanotubes, multilayer phosphorene, and heterobilayers of phosphorene and two-dimensional (2D) transition metal…
We investigate band-gap tuning of bilayer graphene between hexagonal boron nitride sheets, by external electric fields. Using density functional theory, we show that the gap is continuously tunable from 0 to 0.2 eV, and is robust to…
Monolayer transition metal dichalcogenides recently emerge as a new family of two-dimensional material potentially suitable for numerous applications in electronic and optoelectronic devices due to the presence of finite band gap. Many…
Recent experimental studies of out-of-plane straining geometries of transition metal dichalchogenide (TMD) monolayers have demonstrated sufficient band gap renormalisation for device application such as single photon emitters. Here, a…
New allotropes of two-dimensional (2D) GaP and InP binary compounds were predicted from the structural optimization and dynamical stability analysis in the framework of the density functional calculations. These stabilized GaP and InP…
We investigate a simplified continuum model of a twisted homotrilayer TMD with negligible next-nearest layer couplings. We systematically analyze band structure and topology of various stacking configurations in a twist angle range from…
Orthorhombic arsenene was recently predicted as an indirect bandgap semiconductor. Here, we demonstrate that nanostructuring arsenene into nanoribbons can successfully transform the bandgap to be direct. It is found that direct bandgaps…
A specific structure of doped graphene with substituted silicon impurity is introduced and ab. initio density-functional approach is applied for energy band structure calculation of proposed structure. Using the band structure calculation…
Using first-principles computations, we study the effect of epitaxial strains on electronic structure variations across ZnSe/ZnTe nano-heterostructures. Epitaxial strains of various types are modeled using pseudomorphic ZnSe/ZnTe…
Due to the flexibility of C and N atoms in forming different types of bonds, the prediction of new two-dimensional (2D) carbon nitrides is a hot topic in the field of carbon-based materials. Using first-principles calculations, we propose…
Inspired by the unique properties of graphene, the focus in the literature is now on investigations of various two-dimensional (2D) materials with the aim to explore their properties for future applications. The group IV analogues of…
Deterministic band gap in quasi-one-dimensional nanoribbons is prerequisite for their integrated functionalities in high-performance molecular-electronics based devices. However, multiple band gap values commonly observed in the same width…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…