相关论文: Nonmonotonic band gap evolution in bent phosphoren…
The two-dimensional semiconductor phosphorene has attracted extensive research interests for potential applications in optoelectronics, spintronics, catalysis, sensors, and energy conversion. To harness phosphorene's potential requires a…
The features of phonon spectra and their effect on the vibrational heat capacity of linear chains of inert gas atoms adsorbed onto a substrate, which is the surface of nanotubes bound to a nanobundle. The influence of the substrate results…
The allotropes of a new layered material, phosphorus carbide (PC), have been predicted recently and a few of these predicted structures have already been successfully fabricated. Herein, by using first-principles calculations we…
We analyze, using first-principles calculations and the method of invariants, the spin-orbit proximity effects in trilayer heterostructures comprising phosphorene and encapsulating WSe$_2$ monolayers. We focus on four different…
A new formula for elastic bending modulus of monolayer graphene is derived analytically from an empirical potential for solid-state carbon-carbon bonds. Two physical origins are identified for the non-vanishing bending modulus of the…
Bandgaps in layered materials are critical for enabling functionalities such as tunable photodetection, efficient energy conversion, and nonlinear optical responses, which are essential for next-generation photonic and quantum devices. Gap…
The intrinsic carrier transport dynamics in phosphorene is theoretically examined. Utilizing a density functional theory treatment, the low-field mobility and the saturation velocity are characterized for both electrons and holes in the…
{\it Ab initio} density functional theory calculations are performed to investigate the electronic structure of MoS$_2$ armchair nanoribbons in the presence of an external static electric field. Such nanoribbons, which are nonmagnetic and…
Graphene and phosphorene are monolayer of graphite and phosphorous, respectively. Graphene is completely relativistic (Dirac) fermionic system, but phosphorene is pseudorelativistic fermionic system. In phosphorene, electronic spectrum of…
Using the tight-binding approach, we investigate the thermoelectric (TE) properties of rectangular phosphorene nanorings for both symmetrically and asymmetrically attaching to phosphorene nanoribbon leads. We design our phosphorene-based…
Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…
We present a systematic analysis of the effect of radial deformation on the atomic and electronic structure of zigzag and armchair single wall carbon nanotubes using the first principle plane wave method. The nanotubes were deformed by…
Electronic properties of the graphene layer sandwiched between two hexagonal boron nitride sheets have been studied using the first-principles calculations and the minimal tight-binding model. It is shown that for the ABC-stacked structure…
This article is a continuation of our previous studies of the frictional anisotropy of metal nanoparticles on the surface of a graphene substrate for other temperature conditions. The friction force acting on palladium nanoparticles on a…
As the only non-carbon elemental layered allotrope, few-layer black phosphorus or phosphorene has emerged as a novel two-dimensional (2D) semiconductor with both high bulk mobility and a band gap. Here we report fabrication and transport…
We investigate the effect of charge carrier interaction with surface optical phonons on the band properties of monolayer black phosphorus induced by polar substrates. We develop an analytical method based on the Lee-Low-Pines theory to…
Gold nanostructures have important applications in nanoelectronics, nano-optics as well as in precision metrology due to their intriguing opto-electronic properties. These properties are governed by the bulk band structure but to some…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
We theoretically investigate the electronic and magneto-optical properties of rectangular, hexangular, and triangular monolayer phosphorene quantum dots (MPQDs) utilizing the tight-binding method. The electronic states, density of states,…
The bands of graphite are extremely sensitive to topological defects which modify the electronic structure. In this paper we found non-dispersive flat bands no farther than 10 meV of the Fermi energy in slightly twisted bilayer graphene as…