相关论文: Towards Obtaining 2D and 3D and 1D PtPN with Penta…

A variety of fabrication methods for van der Waals heterostructures have been demonstrated; however, their wafer-scale deposition remains a challenge. Here we report few-layer van der Waals PtS2/PtSe2 heterojunction photodiodes fabricated…

A single-step, single-material 4D printing method is developed for programmable structures featuring spatially patterned strain trapping for one-way actuation. This approach enables fabrication on desktop fused filament fabrication 3D…

Using first-principles calculations, we study the electronic properties of few-layer phosphorene focusing on layer-dependent behavior of band gap, work function and band alignment and carrier effective mass. It is found that few-layer…

In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG)…

Two-dimensional (2D) materials with high carrier mobility and tunable magnetism are in high demand for nanoelectronics and spintronic applications. Herein, we predict a novel two-dimensional monolayer KTlO that possesses an indirect band…

The potential of graphene for hydrogen storage, coupled with the established role of Platinum as a catalyst for the hydrogen evolution reaction and the spillover effect, makes Pt-functionalized graphene a promising candidate for…

Modification of graphene to open a robust gap in its electronic spectrum is essential for its use in field effect transistors and photochemistry applications. Inspired by recent experimental success in the preparation of homogeneous alloys…

Flat bands - single-particle energy bands - in tight-binding networks have attracted attention due to the presence of macroscopic degeneracies and their extreme sensitivity to perturbations. This makes them natural candidates for emerging…

We have analyzed by means of scanning tunneling microscopy and spectroscopy the atomic and electronic structure of monolayers of 1T-VxPt1-xSe2 alloys grown by molecular beam epitaxy on epitaxial graphene substrates. We have focused on the…

Photovoltaic optoelectronic tweezers (PVOT) have been proven to be an efficient tool for the manipulation and massive assembly of micro/nano-objects. The technique relies on the strong electric fields produced by certain ferroelectric…

We present a comprehensive first-principles study on the optoelectronic properties of the single-layer nickel diazenide (penta-NiN$_2$), a recently synthesized Cairo pentagonal 2D semiconductor. We carry out $ab$ $initio$ calculations based…

Imagine that there is a gapless plane tessellated by irregular, convex pentagons with their side lengths at the sub-nanoscale, and tiny balls are placed at the vertices of each pentagon. If there are no interactions among these balls, one…

In this paper, we propose an extended plane wave framework to make the electronic structure calculations of the twisted bilayer 2D material systems practically feasible. Based on the foundation in [Y. Zhou, H. Chen, A. Zhou, J. Comput.…

We exploit the intrinsic structural instability of the Fe70Pd30 magnetic shape memory alloy to obtain functional epitaxial films exhibiting a self-organized nanostructure. We demonstrate that coherent epitaxial straining by 54% is possible.…

The electronic structure of the rare-earth mononitrides LnN (where Ln=rare-earth), which are promising materials for future spintronics applications, is difficult to resolve experimentally due to a strong influence of defects on their…

The structure, magnetic properties, and lattice dynamics of ordered Fe-Pt alloys with three stoichiometric compositions, Fe$_3$Pt, FePt and FePt$_3$, have been investigated using the density functional theory. Additionally, the existing…

Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…

Systematic engineering of atomic-scale low-dimensional defects in two-dimensional nanomaterials is a promising way to modulate the electronic properties of these nanomaterials. Defects at interfaces such as grain boundaries and line defects…

Strain engineering is a powerful strategy for tuning the optoelectronic properties in two-dimensional materials, yet the underlying mechanisms governing their strain response are often not fully elucidated. In this work, our first-principle…

The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the LDA plane wave band structure calculations. Consecutive substitution of carbon…