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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…
Phosphorene, a monolayer of black phosphorus, is a two-dimensional material that lacks a multivalley structure in the Brillouin zone and has negligible spin-orbit coupling. This makes it a promising candidate for investigating the orbital…
Newly fabricated monolayer phosphorene and its few-layer structures are expected to be promising for electronic and optical applications because of their finite direct band gaps and sizable but anisotropic electronic mobility. By…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
The electronic structure of few-layer(FL) black phosphorus(BP) sensitively depends on the sample thickness, strain and doping. In this paper, we show that it is also vulnerable to air-exposure. The oxidation of BP caused by air-exposure…
Based on {\em ab initio} density functional calculations, we propose $\gamma$-P and $\delta$-P as two additional stable structural phases of layered phosphorus besides the layered $\alpha$-P (black) and $\beta$-P (blue) phosphorus…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
Multilayer graphene with rhombohedral and Bernal stacking are supposed to be metallic, as predicted by density functional theory calculations using semi-local functionals. However recent angular resolved photoemission and transport data…
The shortcomings of mono-component systems, e.g., the gapless nature of graphene, the lack of air-stability in phosphorene, etc. have drawn great attention toward stacked materials expected to show interesting electronic and optical…
By means of a multi-scale first-principles approach, a description of the local electronic structure of two-dimensional and narrow phosphorene sheets with various types of modifications is presented. First, a rational argument based on the…
Phosphorene is a novel two-dimensional material that can be isolated through mechanical exfoliation from layered black phosphorus, but unlike graphene and silicene, monolayer phosphorene has a large band gap. It was thus unsuspected to…
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…
In this letter we study the electronic structures and optical properties of partially and fully fluorinated graphene by a combination of abinitio G0W0 calculations and large-scale multi-orbital tight-binding simulations. We find that for…
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…
Two-dimensional materials and their heterostructures have emerged as a new class of materials for not only fundamental physics but also for electronic and optoelectronic applications. Black phosphorus (BP) is a relatively new addition to…
We report a study of the structural phase transitions induced by pressure in bulk black phosphorus by using both synchrotron x-ray diffraction for pressures up to 12.2 GPa and Raman spectroscopy up to 18.2 GPa. Very recently black…
The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional…
Negative compressibility generated by many-body effects in 2D electronic systems can enhance gate capacitance. We observe capacitance enhancement in a newly emerged 2D layered material, atomically thin black phosphorus (BP). The…
Black phosphorus (BP) exhibits highly anisotropic properties and dynamical behavior that are unique even among two-dimensional and van der Waals (vdW) layered materials. Here, we show that an interlayer lattice contraction and concerted,…
Two-dimensional black phosphorus has been configured as field-effect transistors, showing an intrinsic symmetric ambipolar transport characteristic. Here, we demonstrate the strongly modulated ambipolar characteristics of few-layer black…