Related papers: Structural Evolution and Optoelectronic Applicatio…
Magnetic skyrmions are promising candidates for information and storage technologies. In the last years, magnetic multilayer systems have been tuned to enable room-temperature skyrmions, stable even in the absence of external magnetic…
We discuss the possibility of a 2D ordered structure formed upon deposition of Si on metal surfaces. We investigate the atomic and electronic structure of the Si-$(\sqrt{19}\times\sqrt{19})R23.4^{\circ}$/Pt(111) surface reconstruction by…
Silicene monolayers grown on Ag(111) surfaces demonstrate a band gap that is tunable by oxygen adatoms from semimetallic to semiconducting type. By using low-temperature scanning tunneling microscopy, it is found that the adsorption…
Van der Waals materials enable the construction of atomically sharp interfaces between compounds with distinct crystal and electronic properties. This is dramatically exploited in moir\'e systems, where a lattice mismatch or twist between…
Stimulated by the success of graphene and its emerging Dirac physics, the quest for versatile and tunable electronic properties in atomically thin systems has led to the discovery of various chemical classes of 2D compounds. In particular,…
The plasmonic character of monolayer silicene is investigated by time-dependent density functional theory in the random phase approximation. The energy-loss function of the system is analyzed, with particular reference to its induced…
Magnetic skyrmions are chiral spin textures which have attracted intense research for their fundamentally novel physics and potential applications as spintronic information carriers. The stability which makes them so potentially useful is a…
Layered narrow band gap semiconductor Bi2Se3 is composed of heavy elements with strong spin-orbital coupling (SOC), which has been identified both as a good candidate of thermoelectric material of high thermoelectric figure-of-merit (ZT)…
The electrical and optical properties of flat and planar buckled siligraphene (SiC) monolayer are examined using a first principles approach. Buckling between the Si and the C atoms in SiC structures influences and impacts the properties of…
Developing scalable and environmentally benign anticorrosion coatings is critical for protecting steel infrastructure in chloride-rich environments. Here, a nacre-inspired multilayer epoxy coating reinforced with four MXene systems is…
Silicon dioxide or silica, normally existing in various bulk crystalline and amorphous forms, is recently found to possess a two-dimensional structure. In this work, we use ab initio calculation and evolutionary algorithm to unveil three…
Two-dimensional polymers (2DPs) and their layer-stacked covalent organic frameworks (2D COFs) offer modular, atomically precise platforms for organic optoelectronics, yet their photoconductive responses remain fundamentally constrained by…
Noncollinear spin textures in ferromagnetic ultrathin films are currently the subject of renewed interest since the discovery of the interfacial Dzyaloshinskii-Moriya interaction (DMI). This antisymmetric exchange interaction selects a…
Synthetic ferrimagnetic (SFiM) multilayers offer a versatile platform for hosting skyrmions with tunable magnetic properties, combining the advantages of ferromagnets and antiferromagnets. Unlike synthetic antiferromagnets, SFiMs retain a…
Diamondynes, a new class of diamond-like carbon allotropes composed of carbon with sp$^2$/sp$^3$-hybridized carbon networks, exhibit unique structural motifs that have not been previously reported in carbon materials. These architectures…
Based on first-principles calculations, we systematically study the electronic, dielectric, and plasmonic properties of two-dimensional (2D) electride materials X$_2$N (X=Ca, Sr). We show that both Ca$_2$N and Sr$_2$N are stable down to…
We investigate the band structure and topological phases of silicene embedded on halogenated Si(111) surface, by virtue of density functional theory and tight-binding calculations.Our results show that the Dirac character of low energy…
While an increasing number of two-dimensional (2D) materials, including graphene and silicene, have already been realized, others have only been predicted. An interesting example is the two-dimensional form of silicon carbide (2D-SiC).…
We present an extension to the two-dimensional functional renormalization group to efficiently treat interactions on the surface or at interfaces of three-dimensional systems. As an application, we consider a semi-infinite stack of…
Computational searching and screening of new functional materials exploiting earth abundant elements can accelerate developments of their energy applications. Based on a state-of-the-art materials search algorithm and ab initio…