相关论文: Functionalized few-layer silicene nanosheets: dens…

The recent experimental characterization of B80- via photoelectron spectroscopy stimulated renewed interest in exploring B80 clusters. Here, a D3h-symmetric B80 bilayer structure has been proposed using density functional theory…

Research progress on single-layer group III monochalcogenides have been increasing rapidly owing to their interesting physics. Herein, we predict the dynamically stable single-layer forms of XBi (X=Ge, Si, or Sn) by using density functional…

The generalized tight-binding model is developed to investigate the rich and unique electronic properties of AB-bt (bottom-top) bilayer silicene under uniform perpendicular electric and magnetic fields. The first pair of conduction and…

The electronic properties of the twisted InSe bilayer are studied by large-scale density functional theory. Spectral Function Unfolding reveals that the electronic structure of the twisted system can be described in terms of a combination…

We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…

Stanene is a two-dimensional (2D) buckled honeycomb structure which has been studied recently owing to its promising electronic properties for potential electronic and spintronic applications in nanodevices. In this article, we present a…

We performed a first principles investigation on the structural and electronic properties of group-IV (C, SiC, Si, Ge, and Sn) graphene-like sheets in flat and buckled configurations and the respective hydrogenated or fluorinated…

This study comprehensively examined the structural, electronic, electrochemical, and energy storage properties of boron-vacancy induced porous boron nitride monolayers (BN:VB) as multifunctional materials, anodes for MIBs and H2 storage…

We report results of density-functional theory calculations on the structural, magnetic, and electronic properties of (1x1)-structures of Co on Cu(001) for coverages up to two monolayers. In particular we discuss the tendency towards phase…

We study analytically, based on the tight-binding model, the electronic band structure of armchair AA-stacked bilayer graphene nanoribbons (BLGNRs) in several regimes. We apply hard-wall boundary conditions to determine the discretion…

In the latest experimental advances, Ni-, Co- and Cu-HAB MOFs were synthesized in 2D forms, with high electrical conductivities and capacitances as well. Motivated by these experimental advances, we employed first-principles simulations to…

The electronic properties of one- and two-dimensional biphenylene-based systems, such as nanoribbons and bilayers, are studied within a unified approach. Besides the bilayer with direct (AA) stacking, we present two additional symmetric…

This study showed the structures and the thermal behaviors of Si nanocages and nanotubes using classical molecular dynamics simulations based on the Tersoff potential. For hypothetical Si nanotubes based on the Tersoff potential, Si-Si bond…

The van der Waals layered semiconductor CrSBr, which exhibits A-type antiferromagnetism and a relatively high N\'{e}el temperature, has been successfully exfoliated into atomically thin sheets. In this study, we investigate the structural,…

Armchair biphenylene nanoribbons are investigated by using density functional theory. The nanoribbon that contains one biphenylene subunit in a unit cell is a semiconductor with a direct band gap larger than 1 eV, while that containing four…

Mechanical control of electronic and magnetic properties of 2D Van-der-Waals heterostructures gives new possibilities for further development of spintronics and information-related technologies. Using the density functional theory, we…

We present a real-space formulation and implementation of Kohn-Sham Density Functional Theory suited to twisted geometries, and apply it to the study of torsional deformations of X (X = C, Si, Ge, Sn) nanotubes. Our formulation is based on…

Using first-principles calculations, we study the structural and electronic properties of the bilayer SnS/graphene, bilayer SnS/bilayer graphene (AA-stacked), bilayer SnS/bilayer graphene (AB-stacked) and monolayer SnS/graphene/monolayer…

The diverse and intriguing phenomena observed in twisted bilayer systems, such as graphene and transition metal dichalcogenides, prompted new questions about the emergent effects that they may host. However, the practical challenge of…

We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…