相关论文: Strain engineering the charged-impurity-limited ca…

Even though contact electrification has been studied for a long time, the mechanism of charge transfer still remains elusive. Most of previous reports only focus on the driving force of charge transfer. However, to better understand the…

A Stillinger-Weber interatomic potential is parameterized for phosphorene. It well reproduces the crystal structure, cohesive energy and phonon dispersion predicted by first-principles calculations. The thermal conductivity of phosphorene…

Using molecular dynamics simulations in a planar graphene sheet, we investigate the temperature dependence of its mechanical behavior under uniaxial tensile stress applied either along the armchair or the zigzag direction. Stress-strain…

We study electron transport properties of a monoatomic graphite layer (graphene) with different types of disorder. We show that the transport properties of the system depend strongly on the character of disorder. Away from half filling, the…

We systematically explore chemical functionalization of monolayer black phosphorene via chemisorption of oxygen and fluorine atoms. Using the cluster expansion technique, with vary- ing concentration of the adsorbate, we determine the…

In this work we study the intercalation of monolayer phosphorene with nitrogen, lithium and calcium for exploring prospects of spintronic applications. The electronic and the magnetic properties of the intercalated structure are…

In this Letter, we investigate the strain-induced band-gap modulation of both armchair and zigzag graphane nanoribbons based on the first-principles calculations. Within the elastic range, the band gap changes linearly with the uniaxial…

Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…

Microscopic corrugations are ubiquitous in graphene even when placed on atomically flat substrates. These result in random local strain fluctuations limiting the carrier mobility of high quality hBN-supported graphene devices. We present…

Phosphorene, the monolayer form of the (black) phosphorus, was recently exfoliated from its bulk counterpart. Phosphorene oxide, by analogy to graphene oxide, is expected to have novel chemical and electronic properties, and may provide an…

A few-layer black phosphorene has recently gained significant interest in the scientific community. In this paper, we consider several polymorphs of phosphorene nanoribbons (PNRs) and employ deformation potential theory within the effective…

Real-world samples of graphene often exhibit various types of out-of-plane disorder -- ripples, wrinkles and folds -- introduced at the stage of growth and transfer processes. These complex out-of-plane defects resulting from the interplay…

Using first principles calculations we showed that the electronic and optical properties of single layer black phosphorus (BP) depend strongly on the applied strain. Due to the strong anisotropic atomic structure of BP, its electronic…

Based on first-principles calculations, we resent a method to reveal the elastic properties of recently synthesized monolayer hydrocarbon, graphane. The in-plane stiffness and Poisson's ratio values are found to be smaller than those of…

We investigate the deformation and failure mechanisms of phosphorene sheet and nanoribbons under uniaxial tensile strain along the zigzag direction using the density functional tight-binding method. Surprisingly, twin-like deformation…

We investigate the electronic and optical properties of lateral heterostructures made of alternated armchair ribbons of graphene and hexagonal boron nitride. It is known that the gapwidth of these heterostructures can be classified into…

We develop a theory for density, disorder, and temperature dependent electrical conductivity of bilayer graphene in the presence of long-range charged impurity scattering as well as an additional short-range disorder of independent origin,…

General properties of charge carrier transport in disordered organic materials are discussed. Spatial correlation between energies of transport sites determines the form of the drift mobility field dependence. Particular kind of spatial…

We study the electronic properties of commensurate faulted bilayer graphene by diagonalizing the one-particle Hamiltonian of the bilayer system in a complete basis of Bloch states of the individual graphene layers. Our novel approach is…

Anisotropic charge carrier transport in black phosphorus limited by ionized impurity scattering at finite temperature is explored theoretically. The anisotropic electronic structure enters the calculation for the polarizability (screening),…