相关论文: Layer-dependent Band Alignment and Work Function o…
Low-dimensional layered materials have attracted tremendous attentions due to their wide range of physical and chemical properties and potential applications in electronic devices. Using first-principles method taking into account the…
The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to…
We report on the optoelectronic properties of GaN$(0001)$ and $(1\bar{1}00)$ surfaces after their functionalization with phosphonic acid derivatives. To analyze the possible correlation between the acid's electronegativity and the GaN…
Multi-layer graphene on the carbon face of silicon carbide is an intriguing electronic system which typically consists of a stack of ten or more layers. Rotational stacking faults in this system dramatically reduce inter-layer coherence. In…
Silicon can be heavily doped with phosphorus in a single atomic layer (a $\delta$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope…
Multilayered graphitic materials are not suitable as load-bearers due to their inherent weak interlayer bonding (for example, graphite is a solid lubricant in certain applications). This situation is largely improved when two-dimensional…
When a crystal becomes thinner and thinner to the atomic level, peculiar phenomena discretely depending on its layer-numbers (n) start to appear. The symmetry and wave functions strongly reflect the layer-numbers and stacking order, which…
We calculate an electron-phonon scattering and intrinsic transport properties of black phosphorus monolayer using tight-binding and Boltzmann treatments as a function of temperature, carrier density, and electric field. The low-field…
In this work, we present a systematic first-principles density-functional theory based study of geometry, electronic structure, and optical properties of armchair phosphorene nanoribbons (APNRs), with the aim of understanding the influence…
The quasiparticle (QP) band structures of both strainless and strained monolayer MoS$_{2}$ are investigated using more accurate many body perturbation \emph{GW} theory and maximally localized Wannier functions (MLWFs) approach. By solving…
Placing graphene on SnS2 results in significant charge transfer, on the order of 10^13/cm^2, from the graphene to the SnS2, and the charge transfer results in a negative Schottky barrier contact for electron injection from the graphene into…
Two-dimensional crystals are emerging materials for nanoelectronics. Development of the field requires candidate systems with both a high carrier mobility and, in contrast to graphene, a sufficiently large electronic bandgap. Here we…
We systematically examine the topological, valleytronic, and optical properties of experimentally accessible PbS (001) few-layers, with a focus on the monolayer. With even-odd layer-dependent oscillations and without band inversions, the…
Herein, we performed first principle calculation and classical molecular dynamics simulation to study structural optimization, band structure, and mechanical properties of differently stacked multilayer silicene. Several local energy minima…
The evolution of excitons from 2D to 3D is of great importance in photo-physics, yet the layer-dependent exciton polarizability has not been investigated in 2D semiconductors. Here, we determine the exciton polarizabilities for 3- to…
The energy bandgap is an intrinsic character of semiconductors, which largely determines their properties. The ability to continuously and reversibly tune the bandgap of a single device during real time operation is of great importance not…
We perform systematic investigation on the geometric, energetic and electronic properties of group IV-VI binary monolayers (XY), which are the counterparts of phosphorene, by employing density functional theory based electronic structure…
We investigate, using first-principles methods and effective-model simulations, the spin-orbit coupling proximity effects in a bilayer heterostructure comprising phosphorene and WSe$_2$ monolayers. We specifically analyze holes in…
Engineering the electronic properties of graphene has triggered great interest for potential applications in electronics and opto-electronics. Here we demonstrate the possibility to tune the electronic transport properties of graphene…
Electronic properties of few-layer phosphorenes are investigated by the generalized tight-binding model. They are greatly diversified by the electric and magnetic fields ($E_z$ and $B_z$). The $E_z$-induced gap transition, Dirac cones,…