Related papers: Stacking-Tunable Electronic Properties in Recently…
Stacking two-dimensional (2D) van der Waals materials with different interlayer atomic registry in a heterobilayer causes the formation of a long-range periodic superlattice that may bestow the heterostructure with exotic properties such as…
Electronic band structures in hydrogenated graphene are theoretically investigated by means of first-principle calculations and an effective tight-binding model. It is shown that regularly designed hydrogenation to graphene gives rise to a…
Controlling the stacking and rotational registry of graphene layers provides a powerful handle on atomic-scale structural reconstructions that alter the electronic landscape at the nanoscale. In particular, this governs how massless and…
Since the first report of graphdiyne nanomembranes synthesis in 2010, different novel graphdiyne nanosheets have been fabricated. In a latest experimental advance, triphenylene-graphdiyne (TpG), a novel two-dimensional (2D) material was…
Two-dimensional (2D) materials such as graphene and hexagonal boron nitride (hBN) provide a versatile platform for quantum electronics. Experiments generally require encapsulating graphene within hBN flakes, forming a protective van der…
The field of two-dimensional (2D) materials has expanded to multilayered systems where electronic, optical, and mechanical properties change-often dramatically-with stacking order, thickness, twist, and interlayer spacing [1-5]. For…
Associating the presence of atomic vacancies to excited-state transport phenomena in two dimensional semiconductors is of emerging interest, and demands detailed understanding of the involved exciton transitions. Here we study the effect of…
We present a comprehensive characterization of Cyclo-graphyne (CGY), an emerging 2D carbon allotrope with a porous structure of sp/sp$^2$-hybridized carbon atoms. Using density functional theory, we systematically investigate its…
We study the electronic structure of alternating-twist tetralayer graphene, especially near its magic angle $\theta = 1.75^\circ$, for different AA, AB, and SP sliding geometries at their middle interface that divides two twisted bilayer…
Vertically stacked two-dimensional (2D) van der Waals (vdW) heterostructures based on graphene electrodes represent a promising architecture for next-generation electronic devices. However, their first-principles characterizations have been…
We have systematically investigated the effect of oxidation on the structural and electronic properties of graphene based on first-principles calculations. Energetically favorable atomic configurations and building blocks are identified,…
The geometric, electronic and magnetic properties of silicene-related systems present the diversified phenomena through the first-principles calculations. The critical factors, the group-IV monoelements, buckled/planar structures, stacking…
In this paper we present a detailed computational study of the electronic structure and optical properties of triply-bonded hydrocarbons with linear, and graphyne substructures, with the aim of identifying their potential in opto-electronic…
Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
Two-dimensional (2D) crystals, such as graphene, hexagonal boron nitride and transitional metal dichalcogenides, have attracted tremendous amount of attention over the past decade due to their extraordinary thermal, electrical and optical…
The importance of controlling both the charge carrier density and the band gap of a semiconductor cannot be overstated, as it opens the doors to a wide range of applications, including, e.g., highly-tunable transistors, photodetectors, and…
Low-energy electronic behavior in graphite crystals is highly dependent on the relative stacking arrangement of the constituent layers. Topologically non-trivial electronic states can arise due to interrupted rhombohedral (ABC) stacking,…
Stacking two-dimensional layered materials such as graphene and transitional metal dichalcogenides with nonzero interlayer twist angles has recently become attractive because of the emergence of novel physical properties. Stacking of…
The vertical integration of multiple two-dimensional (2D) materials in heterostructures, held together by van der Waals forces, has opened unprecedented possibilities for modifying the (opto-)electronic properties of nanodevices. Graphene,…