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Anisotropy describes the directional dependence of a material's properties such as transport and optical response. In conventional bulk materials, anisotropy is intrinsically related to the crystal structure, and thus not tunable by the…
We use an atomistic approach to study the electronic properties of monolayer and bilayer black phosphorus in the vicinity of a charged defect. In particular, we combine screened defect potentials obtained from first-principles linear…
We investigate the electronic and optical properties of monolayer and stacking dependent bilayer blue phosphorus in the framework of density functional theory (DFT) and tight-binding approximations. We extract the hopping parameters of TB…
The intrinsic carrier transport dynamics in phosphorene is theoretically examined. Utilizing a density functional theory treatment, the low-field mobility and the saturation velocity are characterized for both electrons and holes in the…
The effect of the number of stacking layers and the type of stacking on the electronic and optical properties of bilayer and trilayer black phosphorus are investigated by using first principles calcula- tions within the framework of density…
Anisotropic materials, with orientation-dependent properties, have attracted more and more attention due to their compelling tunable and flexible performance in electronic and optomechanical devices. So far, two-dimensional (2D) black…
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…
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…
We have investigated the electronic structure of charged bilayer and trilayer phoshporene using first-principles, density-functional-theory calculations. We find that the effective dielectric constant for an external electric field applied…
We investigate the possibility of band structure engineering in the recently predicted 2D layered form of blue phosphorus via an electric field (E$_z$) applied perpendicular to the layer(s). Using density functional theory, we study the…
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…
The electronic properties of the twisted InSe bilayer are studied by large-scale density functional theory. Spectral Function Unfolding reveals that the electronic structure of the twisted system can be described in terms of a combination…
We study the mechanical and electronic properties of heterobilayers composed of black phosphorus (BP) on hexagonal boron nitride (hBN) and of blue phosphorus (\Pblue) on hBN by means of ab-intio density functional theory. Emphasis is put on…
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…
We investigate magnetism and band structure engineering in Moir\'e superlattice of blue phosphorus ($\beta$-P) and grey arsenene ($\beta$-As) bilayers, using \textit{ab initio} calculations. The electronic states near the valence and…
We report the results of density functional theory (DFT) based calculations on monolayer and bilayer green phosphorene and their heterostructures with MoSe2. Both monolayer and bilayer green phosphorene are direct band gap semiconductors…
Phosphorene, a monolayer of black phosphorus, is promising for nanoelectronic applications not only because it is a natural p-type semiconductor but also it possesses a layer-number dependent direct bandgap (in the range of 0.3 eV~1.5 eV).…
We investigate theoretically the anisotropic electronic and optical behaviors of a monolayer black phosphorus (phosphorene) modulated by periodic potential superlattices in arbitrary directions. We demonstrate that different strength and…
The application of strain to 2D materials allows manipulating the electronic, magnetic, and thermoelectric properties. These physical properties are sensitive to slight variations induced by tensile and compressive strain and to the…
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…