相关论文: C3N: a Two Dimensional Semiconductor Material with…

Today, 2D semiconductor materials have been extended into the nitrogen group: phosphorene, arsenene, antimonene and even nitrogene. Motivated by them, based upon first-principles density functional calculations, we propose a new…

A maximum superconductive transition temperature $T_\textrm{C}$ = 203.5 K has recently been reported for a sample of the binary compound tri-hydrogen sulfide (H$_\textrm{3}$S) prepared at high pressure and with room temperature annealing.…

A new two-dimensional material, the C$_2$N holey 2D (C$_2$N-$h$2D) crystal, has recently been synthesized. Here we investigate the strain effects on the properties of this new material by first-principles calculations. We show that the…

Opening a band gap and realizing static valley control have been long sought after in graphenebased two-dimensional (2D) materials. Motivated by the recent success in synthesizing 2D materials passivated by Si-N layers, here, we propose two…

Very recently, two-dimensional(2D) boron sheets (borophene) with rectangular structure has been grown successfully on single crystal Ag(111) substrates.The fabricated boroprene is predicted to have unusual mechanical properties. We…

C$_3$N is a recently discovered 2D layered material structurally similar to graphene, which has demonstrated immense prospect for future nanoelectronics. In this work, we have designed and investigated the operation and performance of a…

The biphenylene network (BPN) is a notable achievement in recent fabrication endeavors for conceiving new 2D materials. The stability of its boron nitride counterpart, BN-BPN, has been confirmed through numerical investigations. In this…

Electride materials offer attractive physical properties due to their loosely bound electrons. Ca2N, an electride in the two-dimensional (2D) form was successfully recently synthesized. We conducted extensive first-principles calculations…

Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based…

We report an extensive study of the properties of carbyne using first-principles calculations. We investigate carbyne's mechanical response to tension, bending, and torsion deformations. Under tension, carbyne is about twice as stiff as the…

The Moore's law in the semiconducting industry has faltered as the three-dimensional (3D) Si-based transistors has approached their physical limit with the downscaling. The carrier mobility $\rm \mu $, critical to the device's performance,…

By using ab inito calculations within Density Functional Theory, we have explored the possible structures and various properties of porous AlN monolayer materials. Two kinds of porous AlN monolayer are identified, and the phonon dispersion…

Superconductivity in two-dimensional compounds is widely concerned, not only due to its application in constructing nano-superconducting devices, but also for the general scientific interests. Very recently, borophene (two-dimensional boron…

2D-layered tin (II) oxide (SnO) has recently emerged as a promising bipolar channel material for thin-film transistors and complementary metal-oxide-semiconductor devices. In this work, we present a first-principles investigation of the…

The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a…

Inspired by a freshly synthesized two-dimensional biphenylene carbon network, which features a captivating combination of hexagonal, square, and octagonal rings, we explored a similar biphenylene network composed of boron, carbon, and…

The exploration of superconductivity in low-dimensional materials has attracted intensive attention for decades. Based on first-principles electronic structure calculations, we have systematically investigated the electronic and…

We fabricate freely suspended nanosheets of MoS2 which are characterized by quantitative optical microscopy and high resolution friction force microscopy. We study the elastic deformation of freely suspended nanosheets of MoS2 using an…

Layer-dependent electronic and structural properties of emerging graphitic carbon boron compound C3B are investigated using both density functional theory and the GW approximation. We discover that, in contrast to a moderate quasiparticle…

We present a comparative study of the energetic, structural and elastic properties of carbon and composite single-wall nanotubes, including BN, BC3 and BC2N nanotubes, using a non-orthogonal tight-binding formalism. Our calculations predict…