相关论文: Prediction of group IV-V hexagonal binary monolaye…

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,…

In this study, we systematically investigated the structural, mechanical, electronic and optical properties of Sn2Bi monolayer, a sheet experimentally synthesized recently [PRL, 121, 126801 (2018)] which has been hydrogenated (Sn2BiH2) to…

Two-dimension (2D) semiconductor materials have attracted much attention and research interest for their novel properties suitable for electronic and optoelectronic applications. In this paper, we have proposed an idea in new 2D materials…

Using first-principles plane wave calculations, we investigate two dimensional honeycomb structure of Group IV elements and their binary compounds, as well as the compounds of Group III-V elements. Based on structure optimization and phonon…

Highly-efficient water splitting based on solar energy is one of the most attractive research focuses in the energy field. Searching for more candidate photocatalysts that can work under visible-light irradiation are highly demanded.…

Owing to the fascinating physical characteristics of two-dimensional (2D) materials and their heterostructure, much effort has been devoted to exploring their basic physical properties as well as discovering other novel 2D materials.…

We perform systematic investigation on the geometric, energetic and electronic properties of group IV-VI binary monolayers (XY), which are the counterparts of phosphorene, by employing density functional theory based electronic structure…

Two dimensional (2D) semiconducting light absorbers, have recently considered as promising components to improve the efficiency in the photocatalytic hydrogen production via water splitting. In this work, by employing density functional…

In this work, we conduct a comprehensive first-principles investigation into the design and discovery of novel antimony oxychalcogenide monolayers Sb2X2O (X = S, Se) and Janus Sb2SSeO, examining their structural stability, elastic,…

Searching the novel 2D semiconductor is crucial to develop the next-generation low-dimensional electronic device. Using first-principles calculations, we propose a class of unexplored binary V-V compound semiconductor (PN, AsN, SbN, AsP,…

Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…

Monolayer group-IV monochalcogenides (MX, M = Ge, Sn, Pb; X = S, Se, Te) are a family of novel two-dimensional (2D) materials that have atomic structures closely related to that of the staggered black phosphorus lattice. The structure of…

Group-V elemental monolayers including phosphorene are emerging as promising 2D materials with semiconducting electronic properties. Here, we present the results of first principles calculations on stability, mechanical and electronic…

Two-dimensional (2D) group V elemental materials have attracted widespread attention due to their nonzero band gap while displaying high electron mobility. Using first-principles calculations, we propose a series of new elemental bilayers…

Discovery and design of two-dimensional (2D) materials with suitable band gaps and high carrier mobility is of vital importance for photonics, optoelectronics, and high-speed electronics. In this work, based on first principles calculations…

A method based on the particle swarm optimization (PSO) algorithm is presented to design quasi-two-dimensional (Q2D) materials. With this development, various single-layer and bi-layer materials in C, Si, Ge, Sn, and Pb were predicted. A…

Very recently, the two-dimensional (2D) form of MoSi2N4 has been successfully fabricated [Hong et al., Sci. 369, 670 (2020)]. Motivated by theses recent experimental results, herein we investigate the structural, mechanical, thermal,…

Based on first-principles calculations, we have investigated the structural stability, electronic structures, and thermal properties of the monolayer XSi2N4 (X= Ti, Mo, W) and their lateral (LH) and vertical heterostructures (VH). We find…

The search of new two-dimensional (2D) materials with novel optical and electronic properties is always desirable for material development. Here, we report a comprehensive theoretical prediction of 2D SiC compounds with different…

In analogy to III-V compounds, which have significantly broadened the scope of group IV semiconductors, we propose IV-VI compounds as isoelectronic counterparts to layered group V semiconductors. Using {\em ab initio} density functional…