相关论文: Interpenetrating Graphene Networks: Three-dimensio…

Electronic and structural properties of a 3D carbon allotrope made of Hopf-linked graphenes, which we call a Hopfene - a type of topological crystal, are examined by semi-empirical molecular-orbital and density-functional-theoretical…

Inducing sizable spin--orbit interactions in graphene by proximity effect is establishing as a successful route to harnessing two-dimensional Dirac fermions for spintronics. Semiconducting transition metal dichalcogenides (TMDs) are an…

We report on our investigation of the electrical properties of metal/Al2O3/GaN metal-insulator-semiconductor (MIS) capacitors. We determined the conduction band offset and interface charge density of the alumina/GaN interface by analyzing…

We show by first-principles calculations that the electronic properties of zigzag graphene nanoribbons (Z-GNRs) adsorbed on Si(001) substrate strongly depend on ribbon width and adsorption orientation. Only narrow Z-GNRs with even rows of…

The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…

We have performed density functional theory (DFT) calculations to characterize the energetics, and the atomic and electronic structure, of stacking faults in GaN, both in the stable hexagonal wurtzite (wz) phase and in the metastable cubic…

Armchair graphene nanoribbons, when forming a superlattice, can be classified in different topological phases, with or without edge states. By means of tight-binding and classical molecular dynamics (MD) simulations, we studied the…

Graphene nanoribbon (GNR) field-effect transistors (FETs) with widths down to 12 nm have been fabricated by electron beam lithography using a wafer-scale chemical vapor deposition (CVD) process to form the graphene. The GNR FETs show…

The first-principles calculations predict a stable biphenylene carbon network (BPN) like the Boron-nitride structure named inorganic biphenylene network (I-BPN). A comparison has been done between BPN and I-BPN to examine the stability of…

By means of Density Functional Theory calculations we evaluate several lithium carbonate - graphite interface models as a prototype of the Solid Electrolyte Interphase capping layer on graphite anodes in lithium-ion batteries. It is found…

Twisted bilayer graphene (TBG) exhibits a wide range of intriguing physical properties, such as superconductivity, ferromagnetism, and superlubricity. Depending on the twist angle, periodic moir\'e superlattices form in twisted bilayer…

In this work, we present a theoretical investigation of the elasticity properties of new exotic carbon allotropes studied recently called Irida-graphene and Sun-graphene. The Irida-graphene is a new 2D all-sp2 carbon allotrope composed of…

We calculate the local current density in pristine armchair graphene nanoribbons (AGNRs) with varying width, $N_\mathrm{C}$, employing a density-functional-theory-based ab initio transport formalism. We observe very pronounced current…

Aligned graphene nanoribbon (GNR) arrays were made by unzipping of aligned single-walled and few-walled carbon nanotube (CNT) arrays. Nanotube unzipping was achieved by a polymer-protected Ar plasma etching method, and the resulting…

Graphene is attractive for spintronics due to its long spin life time and high mobility. So far only thick and polycrystalline slabs have been used as ferromagnetic electrodes. We report the growth of flat, epitaxial ultrathin Co films on…

Using the ab initio pseudopotential density functional method, we investigate the functionalization of halogen molecules into graphene-based nanostructures with zigzag and armchair edges. We find that halogen molecules adsorb through…

The two-dimensional graphene-like carbon allotrope, graphyne, has been recently fabricated and exhibits many interesting electronic properties. In this work, we investigate the thermoelectric properties of {\gamma}-graphyne by performing…

Graphdiyne is prepared on metal surface, and making devices out of it also inevitably involves contact with metals. Using density functional theory with dispersion correction, we systematically studied for the first time the interfacial…

Graphene ripples possess peculiar essential properties owing to the strong chemical bonds, as an investigation using first principle calculations clearly revealed. Various charge distributions, bond lengths, energy bands, and densities of…

In this study, we investigate the charge transport properties of semiconducting armchair graphene nanoribbons (AGNRs) and heterostructures through their topological states (TSs), with a specific focus on the Coulomb blockade region. Our…