相关论文: Stable single-layer honeycomb like structure of si…

Group IV and V monolayers are very crucial 2D materials for their high carrier mobilities, tunable band gaps, and optical linear dichroism. Very recently, a novel group IV-V binary compound, Sn2Bi, has been synthesized on silicon substrate,…

The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional (2D) materials, as it is clearly illustrated by carbon substitution in silicene. Computer…

Configurational entropy can impact crystallization processes, tipping the scales between structures of nearly equal internal energy. Using alloyed single crystals of Gd2PdSi3 in the AlB2-type structure, we explore the formation of complex…

Honeycomb structure has a natural extension to the three dimensions. Simple examples are hyperhoneycomb and stripy-honeycomb lattices, which are realized in $\beta $-Li$_{2}$IrO$_{3}$ and $\gamma $-Li$_{2}$IrO$_{3}$, respectively. We…

Despite the recent progress on two-dimensional multilayer materials (2DMM) with weak interlayer interactions, the investigation on 2DMM with strong interlayer interactions is far from its sufficiency. Here we report on first-principles…

Low-buckled silicene, germanene, and stanene are group$-IV$ graphene allotropes. They form a honeycomb lattice out of two interpenetrating ($A$ and $B$) triangular sublattices that are vertically separated by a small distance $\Delta_z$.…

Silicene is a monolayer of silicon atoms forming a two-dimensional honeycomb lattice, which shares almost every remarkable property with graphene. The low energy structure of silicene is described by Dirac electrons with relatively large…

Silicene is a monolayer of silicon atoms forming a two-dimensional honeycomb lattice. We investigate the topological properties of a silicene superstructure generated by an external periodic potential. The superstructure is a quantum…

Si-Ge monolayers (SiGeM) with different elementary proportion x (0<x<1) were systematically studied for the first-time using ab initio calculations in this work. The structural stabilities of the Si1-xGexM with different symmetries were…

The synthesis of IrI$_3$ at high pressure in its layered honeycomb polymorph is reported. Its crystal structure is refined by single crystal X-ray diffraction. Faults in the honeycomb layer stacking are observed by single crystal…

We report on the ab initio discovery of a novel putative ground state for quasi two-dimensional TiO$_2$ through a structural search using the minima hopping method with an artificial neural network potential. The structure is based on a…

We study theoretically two-dimensional single-crystalline sheets of semiconductors that form a honeycomb lattice with a period below 10 nm. These systems could combine the usual semiconductor properties with Dirac bands. Using atomistic…

Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress,…

Single-layer diamond or diamane is substituted by N atoms assisting the diamond-like structure to be stabilize without any passivation. One fourth of N substitution in diamane, vertically stacking as NCCC, is found to be stable by surface…

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;…

Honeycomb layered oxides have garnered tremendous research interest in a wide swath of disciplines owing not only to the myriad physicochemical properties they exhibit, but also their rich crystal structural versatility. Herein, a…

This paper presents a systematic study of two and one dimensional honeycomb structure of boron nitride (BN) using first-principles plane wave method. Two-dimensional (2D) graphene like BN is a wide band gap semiconductor with ionic bonding.…

Old and novel layered structures are attracting increasing attention for their physical, electronic, and frictional properties. SiS$_2$, isoelectronic to SiO$_2$, CO$_2$ and CS$_2$, is a material whose phases known experimentally up to 6…

We present a first-principles study of bare and hydrogen passivated armchair nanoribbons of the puckered single layer honeycomb structures of silicon and germanium. Our study includes optimization of atomic structure, stability analysis…

Semimetals, in which conduction and valence bands touch but do not form Fermi surfaces, have attracted considerable interest for their anomalous properties starting with the discovery of Dirac matter in graphene and other two-dimensional…