Related papers: Covalent Functionalized Black Phosphorus Quantum D…
Based on first-principles calculations, we propose a potential access to the yet unrealized freestanding blue phosphorus (blueP) through transformation of black phosphorus (blackP) induced by surface bromine (Br) adsorption. Formation of…
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…
Utilizing a combination of low-temperature scanning tunneling microscopy/spectroscopy (STM/STS) and electronic structure calculations, we characterize the structural and electronic properties of single atomic vacancies within several…
Sulfur-doped black phosphorus (b-P) has recently emerged as a promising candidate for next-generation electronic and optoelectronic technologies owing to its enhanced environmental stability and tunable electronic properties. In this work,…
The goal of the present study is to explore how the size and functionalization of graphene quantum dots (GQDs) affect their sensing capabilities. Specifically, we investigated the adsorption of SO$_2$, SOF$_2$, SO$_2$F$_2$, and SF$_6$ on…
In this work we investigate the electronic properties of mercaptocarboxylic acids with several carbon chain lengths adsorbed on ZnO-(10-10) surfaces via density functional theory calculations using semi-local and hybrid exchange-correlation…
Recent experimental measurements of light absorption in few-layer black phosphorus (BP) reveal a series of high and sharp peaks, interspersed by pairs of lower and broader features. Here, we propose a theoretical model for these excitonic…
In this letter, a new approach to chemically dope black phosphorus (BP) is presented, which significantly enhances the device performance of BP field-effect transistors for an initial period of 18 h, before degrading to previously reported…
Artificial semiconductor heterostructures played a pivotal role in modern electronic and photonic technologies, providing a highly effective mean for the manipulation and control of carriers, from the visible to the far-infrared. Despite…
We show that the optical and electronic properties of nanocrystalline silicon can be efficiently tuned using impurity doping. In particular, we give evidence, by means of ab-initio calculations, that by properly controlling the doping with…
We theoretically investigate the electronic and magneto-optical properties of rectangular, hexangular, and triangular monolayer phosphorene quantum dots (MPQDs) utilizing the tight-binding method. The electronic states, density of states,…
Spin-polarized first-principles calculations have been performed to tune the electronic and optical properties of graphene (G) and boron-nitride (BN) quantum dots (QDs) through molecular charge-transfer using Tetracyanoquinodimethane (TCNQ)…
The electronic structures of boron nitride nanotubes (BNNTs) doped by organic molecules are investigated with density functional theory. Electrophilic molecule introduces acceptor states in the wide gap of BNNT close to the valence band…
Anisotropy refers to the property of a material exhibiting directionally dependent features. In this paper, we introduce black phosphorous (BP), the most stable allotrope of phosphorus in layered orthorhombic structure with a bandgap of 0.3…
The incorporation of electrically tunable materials into photonic structures such as waveguides and metasurfaces enables dynamic control of light propagation by an applied potential. While many materials have been shown to exhibit…
Quantum-electrodynamical density-functional theory (QEDFT) provides a first-principles framework for describing materials coupled to quantized electromagnetic fields. While QEDFT has successfully captured cavity-induced modifications of…
We report a systematic empirical study of nanoparticle internalization into cells via non-specific pathways. The nanoparticles were comprised of commercial quantum dots (QDs) that were highly visible under a fluorescence confocal…
The photovoltaic effect is one of the fundamental light-matter interactions in light energy harvesting. In conventional photovoltaic solar cells, the photogenerated charge carriers are extracted by the built-in electric field of a PN…
Functionalized nanoparticles (NPs) are complex objects present in a variety of systems ranging from synthetic grafted nanoparticles to viruses. The morphology and number of the decorating groups can vary widely between systems. Thus, the…
Five effects of correction of the asymptotic potential error in density functionals are identified that significantly improve calculated properties of molecular excited states involving charge-transfer character. Newly developed…