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

The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…

Generating spintronic devices has been a goal for the nano-science. We have used density function theory to determine magnetic phases of single layer and bilayer lithium doped graphene nanoflakes. We have introduced graphene flakes as…

Recent advances in microelectromechanical systems often require multifunctional materials, which are designed so as to optimize more than one property. Using density functional theory calculations for alloyed nitride systems, we illustrate…

Understanding the structural tendencies of nanoconfined water is of great interest for nanoscience and biology, where nano/micro-sized objects may be separated by very few layers of water. Here we investigate the properties of ice confined…

Atomically thin oxides are increasingly recognized as an emerging class of 2D materials, yet their multifunctional properties have been far less investigated compared to other layered materials. Among these, gallium oxide is distinguished…

The structural stability, electronic structure, and thermal transport properties of one to six quintuple layers (QLs) of Bi2Se3 are investigated by van der Waals density functional theory and semi-classical Boltzmann theory. The bandgap…

We investigate the semiclassical electronic transport properties of the bilayer silicene-like system in the presence of charged impurity. The trigonal warping due to the interlayer hopping, and its effect to the band structure of bilayer…

Nanolayered lamellae are common structures in nanoscience and nanotechnology, but most are nearly symmetric in layer thickness. Here, we report on the structure and mechanics of highly asymmetric and thermodynamically stable soft--hard…

Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations to investigate and compare the interaction of Na or Li ions…

We develop an accurate interlayer pairwise potential derived from the \textit{ab-initio} calculations and investigate the thermal transport of silicene bilayers within the framework of equilibrium molecular dynamics simulations. The…

Electronic band structure and energetic stability of two types of and oriented silicon nanowires in beta-Sn phase with the surface terminated by hydrogen atoms were studied using density functional theory. It was found that beta-Sn…

First-principles calculations were performed, and the results from the study of structural, electronic and elastic properties of zincblende III-arsenide binary compounds (BAs, AlAs, GaAs and InAs) are presented. These properties have been…

We conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical properties of three N-graphdiyne nanomembranes. Our DFT results of…

Topological insulator (TI) represents an unconventional quantum phase of matter with insulating bulk bandgap and metallic surface states. Recent theoretical calculations and photoemission spectroscopy measurements show that Group V-VI…

Experimentally observation of borophene nanoribbons (BNRs) motivated us to carry out a comprehensive investigation on BNRs, decomposed from {\chi}_3 sheet, using density functional theory. Our results show that the stability and also the…

The effect of the number of stacking layers and the type of stacking on the electronic and optical properties of bilayer and trilayer black phosphorus are investigated by using first principles calcula- tions within the framework of density…

Stacking polymorphism is a common characteristic of van der Waals layered materials and can substantially modify their physical properties. Here, based on first-principles calculations combined with electron and phonon transport theories,…

The unique optical properties of two-dimensional layered materials are attractive for achieving increased functionality in integrated photonics. Owing to the van der Waals nature, these materials are ideal for integrating with nanoscale…

Superconductivity with exotic properties has often been discovered in materials with a layered (two-dimensional) crystal structure. The low dimensionality affects the electronic structure of materials, which could realize a high transition…

Recently, signatures of superconductivity with critical temperature from 20 to 30 K have been reported in pressured trilayer nickelate La$_4$Ni$_3$O$_{10}$ through a pressure-induced structure transition. Here we explore the evolution of…