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A new scheme has been proposed to solve the B.E. condenstates in terms of Green's function approach. It has been shown that the radial wave function of two interacting atoms, moving in a common harmonic oscillator potential modified by an…
The correlation between the shift current mechanism for the bulk photovoltaic effect (BPVE) and the structural and electronic properties of ferroelectric perovskite oxides is not well understood. Here, we study and engineer the shift…
Few-layer black phosphorus, a new elemental 2D material recently isolated by mechanical exfoliation, is a high-mobility layered semiconductor with a direct bandgap that is predicted to strongly depend on the number of layers, from 0.35 eV…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
Black Phosphorus (BP) has gained renewed attention due to its singular anisotropic electronic and optical properties that might be exploited for a wide range of technological applications. In this respect, the thermal properties are…
The discovery of graphene and the related fascinating capabilities have triggered an unprecedented interest in inorganic two-dimensional (2D) materials. Despite the impressive impact in a variety of photonic applications, the absence of…
Two-dimensional materials supporting deep-subwavelength plasmonic modes can also exhibit strong magneto-optical responses. Here, we theoretically investigate magnetoplasmons (MPs) in monolayer black phosphorus (BP) structures under moderate…
This paper contains a thorough investigation of the performance of electrically activated layered soft dielectric composite actuators under plane deformation. Noting that the activation can be induced controlling either the voltage or the…
The effect of intermixing at the interface of short period PbTiO$_3$/SrTiO$_3$ superlattices is studied using first-principles density functional theory. The results indicate that interfacial intermixing significantly enhances the…
We calculate the excitonic spectrum of few-layer black phosphorus by direct diagonalization of the effective mass Hamiltonian in the presence of an applied in-plane electric field. The strong attractive interaction between electrons and…
The temperature dependence of the band gap is crucial to a semiconductor. Bulk black phosphorus (BP) is known to exhibit an anomalous behavior. Through optical spectroscopy, here we show that the temperature effect on BP band gap gradually…
Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this…
Conformational energies of n-butane, n-pentane, and n-hexane have been calculated at the CCSD(T) level and at or near the basis set limit. Post-CCSD(T) contribution were considered and found to be unimportant. The data thus obtained were…
A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is shown that, contrary to the popular view that the local…
Binding and phase behavior of oppositely charged polyelectrolytes and surfactants were studied in aqueous bulk solutions and at air-water interfaces. In particular, we have investigated the polyanion poly(sodium 4-styrenesulfonate) (NaPSS)…
We investigate the effect of charge carrier interaction with surface optical phonons on the band properties of monolayer black phosphorus induced by polar substrates. We develop an analytical method based on the Lee-Low-Pines theory to…
Active Brownian particles (ABPs) serve as a minimal model of active matter systems. When ABPs are sufficiently persistent, they undergo a liquid-gas phase separation and, in the presence of obstacles, accumulate around them, forming a…
Atomic structure of single-crystalline black phosphorus was studied by high resolution synchrotron-based photoelectron diffraction (XPD). The results show that the topmost phosphorene layer in the black phosphorus is slightly displaced…
Black phosphorus (P) has emerged as a layered semiconductor with a unique crystal structure featuring corrugated atomic layers and strong in-plane anisotropy in its physical properties. Here, we demonstrate that the crystal orientation and…
Recently, black phosphorus quantum dots were fabricated experimentally. Motivated by these experiments, we theoretically investigate the electronic and optical properties of rectangular phosphorene quantum dots (RPQDs) in the presence of an…