相关论文: Atomically thin binary V-V compound semiconductor:…

We propose here a two-dimensional material based on a single layer of violet or Hittorf's phosphorus. Using first-principles density functional theory, we find it to be energetically very stable, comparable to other previously proposed…

We have investigated the structural stability of a binary compound TiSn in the zincblende symmetry. The phonon dispersion studies confirms that, TiSn with a nominal composition of 1:1 can exist in zincblende form. No imaginary frequencies…

The elemental two-dimensional (2D) materials such as graphene, silicene, germanene, and black phosphorus have attracted considerable attention due to their fascinating physical properties. Structurally they possess the honeycomb or…

Two-dimensional (2D) boron has been predicted to show superconductivity. However, intrinsic 2D carbon and phosphorus have not been reported to be superconductors, which, inspires us to seek superconductivity in their mixture. Here we…

Black phosphorus (BP), a two-dimensional (2D) van der Waals layered material composed of phosphorus atoms, has been one of the most actively studied 2D materials in recent years due to its tunable energy band gap (tunable even to a negative…

The development of tandem photovoltaics and photoelectrochemical solar cells requires new absorber materials with band gaps in the range of ~1.5-2.3 eV, for use in the top cell paired with a narrower-gap bottom cell. An outstanding…

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…

In this letter, we show that a new class of two-dimensional phosphorus allotropes can be constructed via assembling the previously proposed ultrathin metastable phosphorus nanotube into planar structures in different stacking orientations.…

Density functional theory calculations have been used to identify stable layered Li-$M$-B crystal structure phases derived from a recently proposed binary metal-sandwich (MS) lithium monoboride superconductor. We show that the MS lithium…

Group IV and V monolayers are the promising state-of-the-art 2D materials owing to their high carrier mobility, tunable bandgaps, and optical linear dichroism along with outstanding electronic and thermoelectric properties. Furthermore,…

SnTaS2 is a recently discovered layered semimetal exhibiting type-II low transition temperature superconductivity. Except some superconductivity related parameters, most of the physical properties, namely, elastic, mechanical, bonding,…

We study the stability and electronic structure of previously unexplored two-dimensional (2D) ternary compounds BNP$_2$ and C$_2$SiS. Using $ab$ $initio$ density functional theory, we have identified four stable allotropes of each ternary…

For the transition into a sustainable mode of energy usage, it is important to develop photovoltaic materials that exhibit better solar-to-electricity conversion efficiencies, a direct optimal band gap, and made of non-toxic, earth abundant…

The structural and electronic properties of interfaces between beta-SiC and III-V semiconductors are studied by first-principles calculations. Favorable bonding configurations are found to form between Si-V and C-III (model A) for BN, AlN,…

The group-IV monochalcogenides SnS, GeS, SnSe and GeSe form a family within the wider group of semiconductor `phosphorene analogues'. Here, we used first principles calculations to investigate systematically their structural, electronic and…

Non-metal nitrides are an exciting field of chemistry, featuring a significant number of compounds that can possess outstanding material properties. This characteristic relies on maximizing the number of strong covalent bonds, with…

We report comprehensive study of physical properties of the binary superconductor compound SnAs. The electronic band structure of SnAs was investigated using both angle-resolved photoemission spectroscopy (ARPES) in a wide binding energy…

Phosphorene, a single atomic layer of black phosphorus, has recently emerged as a new twodimensional (2D) material that holds promise for electronic and photonic technology. Here we experimentally demonstrate that the electronic structure…

Monolayer semiconductors of group-VA elements (As, Sb, Bi) with graphenelike buckled structure offer a potential to achieve nanoscale electronic, optoelectronic and thermoelectric devices. Motivated by recently-fabricated Sb monolayer, we…

By performing firt-principles electronic calculations we propose new a phase of group-V allotropes of antimonene, arsenene and phosphorene in the pentaoctite structure. By calculating the phonon spectra, we show that all these phases are…