Related papers: Band gap reconstruction at the interface between b…
Phosphorene, an elemental 2D material, which is the monolayer of black phosphorus, has been mechanically exfoliated recently. In its bulk form, black phosphorus shows high carrier mobility (~10000 cm2/Vs) and a ~0.3 eV direct bandgap.…
First-principles modeling of ferroelectric capacitors presents several technical challenges, due to the coexistence of metallic electrodes, long-range electrostatic forces and short-range interface chemistry. Here we show how these aspects…
We investigate charge transport in C$_{60}$-based single-molecule junctions with graphene electrodes employing a combination of density functional theory (DFT) electronic structure calculations and Landauer transport theory. In particular,…
By performing \emph{ab initio} calculations for one- to four-layer black phosphorus within the $GW$ approximation, we obtain a significant difference in the band gap ($\sim$1.5 eV), which is in line with recent experimental data. The…
The tunable bandgap from 0.3 eV to 2 eV of black phosphorus (BP) makes it to fill the gap in graphene. When studying the properties of BP more comprehensive, scientists have discovered that many two-dimensional materials, such as tellurene,…
Charge control of color centers in semiconductors promises opportunities for novel forms of sensing and quantum information processing. Here, we articulate confocal fluorescence microscopy and magnetic resonance protocols to induce and…
Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…
Superconductivity has recently been observed in Sr-doped NdNiO2 films grown on SrTiO3. Whether it is caused by or related to the interface remains an open question. To address this issue, we use density functional theory calculation and…
A significant hurdle in developing high-performance semiconductor quantum technologies utilizing deep defects is related to charge dynamics. Unfortunately, progress in modeling their charge dynamics has been hindered over recent decades due…
Van der Waals heterostuctures, made from stacks of two-dimensional materials, exhibit unique light-matter interactions and are promising for novel optoelectronic devices. The performance of such devices is governed by near-field coupling…
Two-dimensional (2D) topological electronic insulators are known to give rise to gapless edge modes, which underlie low energy dynamics, including electrical and thermal transport. This has been thoroughly investigated in the context of…
We report the first experimental demonstration of a TE-polarization photonic band gap (PBG) in a 2D isotropic hyperuniform disordered solid (HUDS) made of dielectric media with a index contrast of 1.6:1, very low for PBG formation. The…
Many-body perturbation theory at the $G_0W_0$ level is employed to study the electronic properties of poly(\emph{para}-phenylene) (PPP) on graphene. Analysis of the charge density and the electrostatic potential shows that the…
Black phosphorus consists of stacked layers of phosphorene, a two-dimensional semiconductor with promising device characteristics. We report the realization of a widely tunable bandgap in few-layer black phosphorus doped with potassium…
An energy gap can be opened in the electronic spectrum of graphene by lifting its sublattice symmetry. In bilayers, it is possible to open gaps as large as 0.2 eV. However, these gaps rarely lead to a highly insulating state expected for…
One-dimensional (1D) metallic mirror-twin boundaries (MTBs) in monolayer transition metal dichalcogenides (TMDCs) exhibit a periodic charge modulation and provide an ideal platform for exploring collective electron behavior in the confined…
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…
Halide perovskites constitute a chemically-diverse class of crystals with great promise as photovoltaic absorber materials, featuring band gaps between about 1 and 3.5 eV depending on composition. Their diversity calls for a general…
We present ab-initio transport calculations for molecular junctions that include graphene as a protecting layer between a single molecule and gold electrodes. This vertical setup has recently gained significant interest in experiment for…
In reduced-dimensional semiconductors, doping-induced carrier plasmons can strongly couple with quasiparticle excitations, leading to a significant band gap renormalization. We develop a new plasmon-pole theory that efficiently and…