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Using a simple LCAO model by Harrison, we have qualitatively studied the edge state of bilayer phosphorene, which is a unit structure of the layered crystal of black phosphorus. This model successfully reproduces the isolated edge state in…
We explore the possibility of using van dar Waals bonded heterostructures of stacked together 2D bilayer black phosphorus (BP) for nanoscale device applications. The electronic property of BP in AA stacking and 90{\deg} twisted is studied…
The electronic structure evolutions of few-layer black phosphorus (BP) under pressure shows a wealth of phenomena, such as the nonmonotonic change of direct gap at the {\Gamma} point, the layer-number dependence, and the distinct responses…
Defect engineering using self-doping or creating vacancies in polycrystalline oxide based materials has profound influence on optical absorption, UV photo detection, and electrical switching. However, defects induced semiconducting oxide…
Exfoliated black phosphorus has recently emerged as a new two-dimensional crystal that, due to its peculiar and anisotropic crystalline and electronic band structures, may have potentially important applications in electronics,…
Near-surface nitrogen-vacancy centres are critical to many diamond-based quantum technologies such as information processors and nanosensors. Surface defects play an important role in the design and performance of these devices. The…
We report about the energy and momentum resolved optical response of black phosphorus (BP) in its bulk form. Along the armchair direction of the puckered layers we find a highly dispersive mode that is trongly suppressed in the…
The crystallographic orientation of anisotropic 2D materials plays a crucial role in their physical properties and device performance. However, standard orientation techniques such as transmission electron microscopy (TEM) or X-ray…
In the fast growing two-dimensional (2D) materials family, anisotropic 2D materials, with their intrinsic in-plane anisotropy, exhibit a great potential in optoelectronics. One such typical material is black phosphorus (BP), with a…
Native point defects, defect complexes, and oxygen impurities in BaCuChF were studied using density functional theory calculations, self-consistent thermodynamic simulations, and various experimental techniques. Unintentional p-type…
Recent experiments demonstrated that isovalent doping system gives the similar phase diagram as the heterovalent doped cases. For example, with the phosphorous (P)-doping, the magnetic order in BaFe$_{2}$(As$_{1-x}$P$_{x}$)$_{2}$ compound…
Doped free carriers can substantially renormalize electronic self-energy and quasiparticle band gaps of two-dimensional (2D) materials. However, it is still challenging to quantitatively calculate this many-electron effect, particularly at…
We report accurate energetics of defects introduced in GaN on doping with divalent metals, focussing on the technologically important case of Mg doping, using a model which takes into consideration both the effect of hole localisation and…
Black phosphorene is not stable at ambient conditions, so atomic defects and oxidation effects are unavoidable in black phosphorus samples in the experiment. The effects of these defects on the performance of the black phosphorus…
Black phosphorus presents a very anisotropic crystal structure, making it a potential candidate for hyperbolic plasmonics, characterized by a permittivity tensor where one of the principal components is metallic and the other dielectric.…
We present a monolayer black phosphorus (BP)-based metamaterial structure for tunable anisotropic absorption in the mid-infrared. Based on the critical coupling mechanism of guided resonance, the structure realizes the high absorption…
In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…
Although monolayer black phosphorus (BP) or phosphorene has been successfully exfoliated and its optical properties have been explored, most of electrical performance of the devices is demonstrated on few-layer phosphorene and ultra-thin BP…
Solution dispersions of two-dimensional (2D) black phosphorus (BP), often referred to as phosphorene, are achieved by solvent exfoliation. These pristine, electronic-grade BP dispersions are produced with anhydrous, organic solvents in a…
Recently rediscovered black phosphorus is a layered semiconductor with promising electronic and photonic properties. Dynamic control of its bandgap can enable novel device applications and allow for the exploration of new physical…