Related papers: Carbon Phosphide Monolayer with Superior Carrier M…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
The possibility of an inhomogeneous charge density wave phase is investigated in a system of two coupled electron and hole monolayers separated by a hexagonal boron nitride insulating layer. The charge density wave state is induced through…
Ideal two-dimensional (2D) semiconductors with high mobility comparable to three-dimensional (3D) Si or GaAs are still lacking, hindering the development of high-performance 2D devices. Here in this work, using first-principles calculations…
Most materials in available macroscopic quantities are polycrystalline. Graphene, a recently discovered two-dimensional form of carbon with strong potential for replacing silicon in future electronics, is no exception. There is growing…
Chemically realistic quasi-one-dimensional (1D) materials in which Dirac fermions and highly degenerate flat bands coexist intrinsically at the Fermi level are exceedingly rare, while representing a highly desirable platform for correlated…
Silver and copper monohalides can be viewed as a class of compounds in the neutral zone between predominantly covalent and ionic compounds, thereby exhibiting neither strong ionicity nor strong covalency. We show ab initio calculation…
Lattice {\em Kirigami}, ultra-light metamaterials, poly-disperse aggregates, ceramic nano-lattices, and two-dimensional (2-D) atomic materials share an inherent structural discreteness, and their material properties evolve with their shape.…
Two-dimensional (2D) materials for their versatile band structures and strictly 2D nature have attracted considerable attention over the past decade. Graphene is a robust material for spintronics owing to its weak spin-orbit and hyperfine…
2D materials with high charge carrier mobility and tunable electronic band gaps have attracted intense research effort for their potential use as active components in nanoelectronics. 2D-conjugated polymers (2DCP) constitute a promising…
The thriving area of synthetic carbon allotropes witnesses theoretic proposals and experimental syntheses of many new two-dimensional ultrathin structures, which are often achieved by careful arrangement of non-hexagon $\mathrm{sp^2}$…
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…
Van der Waals heterostructures have become a rapidly growing field in condensed matter research, offering a platform to engineer novel quantum systems by stacking different two-dimensional (2D) materials. A diverse range of material…
2D materials have intriguing quantum phenomena that are distinctively different from their bulk counterparts. Recently, epitaxially synthesized wafer-scale 2D metals, composed of elemental atoms, are attracting attention not only for their…
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 immense interest in carbon nanomaterials continues to stimulate intense research activities aimed to realize carbon nanowires, since linear chains of carbon atoms are expected to display novel and technologically relevant optical,…
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…
Several layered transition metal borides can now be realized by a simple and general fabrication method [Fokwa et al.,Adv. Mater. 2018, 30, 1704181],inspiring our interest to transition metal borides monolayer. Here, we predict a new…
Two-dimensional (2D) lattices composed exclusively of pentagons represent an exceptional structure of materials correlated to the famous pentagonal tiling problem in mathematics, but their $\pi$-conjugation and the related electronic…
Photocatalytic water splitting can produce hydrogen in an environmentally friendly way and provide alternative energy sources to reduce global carbon emissions. Recently, monolayer fullerene networks have been successfully synthesized [Hou…
Atomically thin layered two-dimensional materials, including transition-metal dichacolgenide (TMDC) and black phosphorus (BP), (1) have been receiving much attention, because of their promising physical properties and potential applications…