Related papers: Designing Xenes with Two-Dimensional Triangular La…
While the experimental progress on three dimensional topological insulators is rapid, the development of their two dimensional counterparts has been comparatively slow, despite their technological promise. The main reason is materials…
Despite the interest in MXenes in the last decade, all of the MXenes reported have a random mixture of surface terminations (-O, -OH, -F). In addition, restacked films have turbostratic disorder and often contain ions, solvent, and other…
Two-dimensional (2D) topological crystalline insulators (TCIs) were recently predicted in thin films of the SnTe class of IV-VI semiconductors, which can host metallic edge states protected by mirror symmetry. As thickness decreases,…
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…
Though several theoretical models have been proposed to design electronic flat-bands, the definite experimental realization in two-dimensional atomic crystal is still lacking. Here we propose a novel and realistic flat-band model based on…
The creation of moir\'e superlattices in twisted bilayers of two-dimensional crystals has been utilised to engineer quantum material properties in graphene and transition metal dichalcogenide (TMD) semiconductors. Here, we examine the…
The interface between two-dimensional (2D) crystals often forms a Moire superstructure that imposes a new periodicity, which is a key element in realizing complex electronic phases as evidenced in twisted bilayer graphene. A combined angle…
Although many graphene derivatives have sizable band gaps, their electrical or mechanical properties are significantly degraded due to the low degree of {\pi}-conjugation. Besides the {\pi}-{\pi} conjugation, there exists hyperconjugation…
The search for topological semimetals is mainly focused on heavy-element compounds as following the footsteps of previous research on topological insulators, with less attention on light-element materials. However, the negligible spin orbit…
The remarkable properties of graphene stem from its two-dimensional (2D) structure, with a linear dispersion of the electronic states at the corners of the Brillouin zone (BZ) forming a Dirac cone. Since then, other 2D materials have been…
The conventional k.p method fails to capture the full and essential physics of many symmetry enriched multiple nodal line structures in the three dimensional Brillouin zone. Here we present a new and systematical method to construct the…
Two-dimensional checkerboard lattice, the simplest line-graph lattice, has been intensively studied as a toy model, while material design and synthesis remain elusive. Here, we report theoretical prediction and experimental realization of…
Monolayer group-III monochalcogenides (MX, M = Ga, In; X = S, Se, Te), an emerging category of two-dimensional (2D) semiconductors, hold great promise for electronics, optoelectronics and catalysts. By first-principles calculations, we show…
We predict from DFT based electronic structure calculations that a monolayer made up of Carbon and Arsenic atoms, with a chemical composition (CAs3) forms an energetically and dynamically stable system. The optimized geometry of the…
A novel crystalline structure of hybrid monolayer hexagonal boron nitride (BN) and graphene is predicted by means of the first-principles calculations. This material can be derived via boron or nitrogen atoms substituted by carbon atoms…
CdTe is a well known and widely used binary compound for optoelectronic applications. In this study, we propose the thinnest, free standing monolayer of CdTe which holds the tetragonal-PbO (alpha-PbO) symmetry. The structural, electronic,…
Graphene is a gapless semiconductor in which conduction and valence band wavefunctions differ only in the phase difference between their projections onto the two sublattices of the material's two-dimensional honeycomb crystal structure. We…
The electronic and topological properties of single-layer X3YZ6 (X=Nb,Ta, Y=Si,Ge,Sn, Z=S,Se,Te) materials have been studied with the aid of first principles calculations. This kind of materials belong to topological semimetals (TMs) with…
Three two-dimensional phosphorus nitride (PN) monolayer sheets (named as $\alpha$-, $\beta$-, and $\gamma$-PN, respectively) with fantastic structures and properties are predicted based on first-principles calculations. The $\alpha$-PN and…
Artificial honeycomb lattices offer a tunable platform to study massless Dirac quasiparticles and their topological and correlated phases. Here we review recent progress in the design and fabrication of such synthetic structures focusing on…