Related papers: Layer-dependent Band Alignment and Work Function o…
We study theoretically the structural and electronic response of layered bulk black phosphorus to in-layer strain. Ab initio density functional theory (DFT) calculations reveal that the strain energy and interlayer spacing display a strong…
The intrinsic channel properties of monolayer and multilayer graphene were systematically investigated as a function of layer number by the exclusion of contact resistance using four-probe measurements. We show that the continuous change in…
We perform a systematic first-principles study of phosphorene in the presence of typical monovalent (hydrogen, fluorine) and divalent (oxygen) impurities. The results of our modeling suggest a decomposition of phosphorene into weakly bonded…
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…
Flatbands with extremely narrow bandwidths on the order of a few mili-electron volts can appear in twisted multilayer graphene systems for appropriate system parameters. Here we investigate the electronic structure of a twisted bi-bilayer…
Graphene has been recognized as an attractive two-dimensional material for fundamental research and wide applications in electronic and photonic devices owing to its unique properties. The technologies to modulate the properties of graphene…
Tuning band gaps in two-dimensional (2D) materials is of great interest in the fundamental and practical aspects of contemporary material sciences. Recently, black phosphorus (BP) consisting of stacked layers of phosphorene was…
Molybdenum disulfide, MoS2, has recently gained considerable attention as a layered material where neighboring layers are only weakly interacting and can easily slide against each other. Therefore, mechanical exfoliation allows the…
Motivated by the technological relevance of S-doped few-layer graphene (FLG) in battery applications and in the oxygen reduction reaction, we systematically explore the effect of basal plane S-doping on the electronic properties of mono-,…
Phosphorene is a new two-dimensional material composed of a single or few atomic layers of black phosphorus. Phosphorene has both an intrinsic tunable direct band gap and high carrier mobility values, which make it suitable for a large…
As the thinnest conductive and elastic material, graphene is expected to play a crucial role in post-Moore era. Besides applications on electronic devices, graphene has shown great potential for nano-electromechanical systems. While…
In this work we introduce a low-energy Hamiltonian for single layer and bilayer black phosphorus that describes the electronic states at the vicinity of the gamma point. The model is based on a recently proposed tight-binding description…
The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport…
We report the electronic structure and optical absorption spectra of monolayer black phosphorus (phosphorene) nanoribbons (PNRs) via first-principles simulations. The band gap of PNRs is strongly enhanced by quantum confinement. However,…
Phosphorene, a two-dimensional (2D) analog of black phosphorous, has been a subject of immense interest recently, due to its high carrier mobilities and a tunable bandgap. So far, tunability has been predicted to be obtained with very high…
We investigate the electronic band structure of graphene on a series of two-dimensional magnetic transition-metal phosphorus trichalcogenide monolayers, MPX$_3$ with M={Mn,Fe,Ni,Co} and X={S,Se}, with first-principles calculations. A…
Epitaxial growth of graphene on transition metal substrates is an important route for obtaining large scale graphene. However, the interaction between graphene and the substrate often leads to multiple orientations, distorted graphene band…
The strain fields of periodically buckled graphene induce a periodic pseudo-magnetic field (PMF) that modifies the electronic band structure. From the geometry, amplitude, and period of the periodic pseudo-magnetic field, we determine the…
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…
We performed a first-principles study of the electronic behavior of a 2D hexagonal boron phosphide monolayer (2D-h-BP). The system was deformed isotropically by applying a simultaneous tensile strain along the a and b crystal axes. We…