相关论文: Atomically thin binary V-V compound semiconductor:…
Phosphorene, a 2D allotrope of phosphorus, is technologically very appealing because of its semiconducting properties and narrow band gap. Further reduction of the phosphorene dimensionality may spawn exotic properties of its electronic…
Two-dimensional (2D) layered materials emerge in recent years as a new platform to host novel electronic, optical or excitonic physics and develop unprecedented nanoelectronic and energy applications. By definition, these materials are…
We present a comparative study of the valence band electronic structure of Pd based ternary chalcogenide superconductors Nb2Pd0.95S5, Ta2Pd0.97S6 and Ta2Pd0.97Te6 using experimental photoemission spectroscopy and density functional based…
In scaling of transistor dimensions with low source-to-drain currents, 1D semiconductors with certain electronic properties are highly desired. We discover three new 1D materials, SbSeI, SbSI and SbSBr with high stability and novel…
In 2015, a new two dimensional (2D) carbon allotrope, called phagraphene, was theoretically proposed. Based on this structure, we propose here a new boron nitride structure called phaBN. It is composed by three types of rings: pentagons,…
Tuning the bandgap in ternary III-V semiconductors via modification of the composition or the strain in the material is a major approach for the design of optoelectronic materials. Experimental approaches screening a large range of possible…
The semimetallic Group V elements display a wealth of correlated electron phenomena due to a small indirect band overlap that leads to relatively small, but equal, numbers of holes and electrons at the Fermi energy with high mobility. Their…
This study investigates the interfacial characteristics relevant to photovoltaic (PV) devices of the Group--V elemental 2D layers with Si. The surface passivation and carrier selectivity of the interface between $\alpha$ and $\beta$…
Three new novel phases of carbon nitride (CN) bilayer, which are named as \alpha-C$_{2}$N$_{2}$, \beta-C$_{2}$N$_{2}$ and \gamma-C$_{4}$N$_{4}$, respectively, have been predicted in this paper. All of them are consisted of two CN sheets…
We present a detailed density functional theory based calculations of the structural, elastic, lattice dynamical, thermophysical, and optoelectronic properties of ternary semiconductors CaZn$_2$X$_2$ (X = N, P, As) in this paper. The…
Black phosphorene (BP) has emerged as a promising platform for tunable nonlinear photonics due to its layer-dependent bandgap, high carrier mobility, and remarkable in-plane anisotropy. This study investigates the second-harmonic generation…
We investigate a previously unknown phase of phosphorus that shares its layered structure and high stability with the black phosphorus allotrope. We find the in-plane hexagonal structure and bulk layer stacking of this structure, which we…
We propose previously unknown allotropes of phosphorus carbide (PC) in the stable shape of an atomically thin layer. Different stable geometries, which result from the competition between sp2 bonding found in graphitic C and sp3 bonding…
An ab-initio investigation of structural parameters, elastic, electronic, thermodynamic and optical properties of MAX phases Nb2AC (A = S, Sn) has been carried out by the plane wave psedudopotential method based on density functional theory…
The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D B2C4P2, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic…
Chalcohalides are an emerging family of semiconductors with irresistible material properties, shaped by the intricate interplay between their unique structural chemistry and vibrational dynamics. Despite their promise for next-generation…
To overcome current serious energy and environmental issues, photocatalytic water splitting holds great promise because it requires only solar energy as an energy input to produce hydrogen. Two-dimensional (2D) semiconductors and…
High-quality ultra-thin films of niobium nitride (NbN) are developed by plasma-enhanced atomic layer deposition (PEALD) technique. Superconducting nanowire single-photon detectors (SNSPDs) patterned from this material exhibit high switching…
Using the first-principles GW-Bethe-Salpeter equation method, here we study the excited-state properties, including quasi-particle band structures and optical spectra, of phosphorene, a two-dimensional (2D) atomic layer of black phosphorus.…
The AM2Pn2 (A= Ca, Sr, Ba, Yb, Mg; M= Mn, Zn, Cd, Mg; and Pn=N, P, As, Sb, Bi) family of Zintl phases has been known as thermoelectric materials and has recently gained much attention for highly promising materials for solar absorbers in…