相关论文: Phosphorene Nanoribbon Based Nano-Electrodes for E…
A few-layer black phosphorene has recently gained significant interest in the scientific community. In this paper, we consider several polymorphs of phosphorene nanoribbons (PNRs) and employ deformation potential theory within the effective…
In this work, we present a systematic first-principles density-functional theory based study of geometry, electronic structure, and optical properties of armchair phosphorene nanoribbons (APNRs), with the aim of understanding the influence…
In this work, the electronic properties of phosphorene nanoribbons with different width and edge configurations are studied by using density functional theory. It is found that the armchair phosphorene nanoribbons are semiconducting while…
Recently synthesized Porous 12-Atom-Wide Armchair Graphene Nanoribbons Nano Lett. 2024, 24, 10718-10723 exhibit tunable properties through periodic porosity, enabling precise control over their electronic, optical, thermal, and mechanical…
Nanoribbons - nanometer wide strips of a two-dimensional material - are a unique system in condensed matter physics. They combine the exotic electronic structures of low-dimensional materials with an enhanced number of exposed edges, where…
The adsorption behaviour of hazardous gas molecules, namely nitrogen dioxide (NO$_2$) and ammonia (NH$_3$), on phosphorene nanosheet (PNS) was explored by means of ab initio technique. To improve the structural solidity of pristine PNS, we…
The central question in the field of 2D materials is how a material behaves when it is patterned at nanometer scale with different edge geometries. Due to the anisotropy inherent in the puckered structure, black phosphorene nanostructures…
By combining density functional theory and nonequilibrium Green's function, we study the electronic and transport properties of monolayer black phosphorus nanoribbons (PNRs). First, we investigate the band-gap of PNRs and its modulation by…
Recent reports on the fabrication of phosphorene, i.e., mono- or few-layer black phosphorus, have raised exciting prospects of an outstanding two-dimensional (2D) material that exhibits excellent properties for nanodevice applications. Here…
Using Density Functional Theory (DFT) method we compute linear optical absorption spectra and nonlinear optical susceptibilities of hydrogen passivated armchair and zigzag Phosphorous Nanoribbons (aPNR and zPNR) as well as \alpha-phase…
On the basis of many-body {\it ab-initio} calculations, using single-shot G$_0$W$_0$ method and Bethe-Salpeter equation, we study phosphorene nanoribbons (PNRs) in the two typical zigzag and armchair directions. The electronic structure,…
We perform a comprehensive first-principles study of the electronic properties of phosphorene nanoribbons, phosphorene nanotubes, multilayer phosphorene, and heterobilayers of phosphorene and two-dimensional (2D) transition metal…
Edge-induced gap states in finite phosphorene layers are examined using analytical models and density functional theory. The nature of such gap states depends on the direction of the cut. Armchair nanoribbons are insulating, whereas…
Electronic transport in a zig-zag-edge graphene nanoribbon (GNR) and its modification by adsorbed transition metal porphyrins is studied by means of density functional theory calculations. The detachment reaction of the metal centre of the…
Phosphorene has emerged as an atomically-thin platform for optoelectronics and nanophotonics due to its excellent nonlinear optical properties and the possibility of actively tuning light-matter interactions through electrical doping. While…
Based on density functional simulations combined with the Landauer transport theory, the mechanical strain impacts on the chemical bonds of phosphorene and their effects on the electronic properties are studied. Moreover, the effect of the…
With the help of our recently developed massively parallel DGDFT (Discontinuous Galerkin Density Functional Theory) methodology, we perform large-scale Kohn-Sham density functional theory calculations on phosphorene nanoribbons with…
Armchair phosphorene nanoribbons (APNRs) are known to be semiconductors with an indirect bandgap. Here, we propose to introduce new states in the gap of APNRs by creating a periodic structure of vacancies (antidots). Based on the…
Graphene nanoribbons are one-dimensional stripes of graphene with width- and edge-structure-dependent electronic properties. They can be synthesized bottom-up in solution to obtain precise ribbon geometries. Here we investigate the optical…
We investigated the atomic structures, Raman spectroscopic and electrical transport properties of individual graphene nanoribbons (GNRs, widths ~10-30 nm) derived from sonochemical unzipping of multi-walled carbon nanotubes (MWNTs).…