Related papers: Metal-terminated Graphene Nanoribbons
The electronic structure and conductance of substitutionally edge-doped zigzag silicene nanoribbons (ZSiNRs) are investigated using the nonequilibrium Green's function method combined with the density functional theory. Two-probe systems of…
Nanoribbons of MoS$_2$ present a unique electronic structure that consists of a semiconducting bulk bounded by metallic edges; same holds for other Transition-Metal Dichalcogenides (TMDs) (Mo-,W-,S$_{2}$,Se$_{2}$). We perform…
First principles density-functional theory calculations were performed to investigate quantum confinement and edge effects on the electronic properties of zigzag green phosphorene nanoribbons (ZGPNRs) with edge chemical species including H,…
Realizing magnetism in graphene/carbon nanostructures is a decade-long challenge. The magnetic edge state and half metallicity in zigzag graphene nanoribbons are particularly promising [Y.-W. Son, et al., Nature 444, 347 (2006)]. However,…
We present theoretical simulations of the electronic properties of graphene-like two-dimensional (2D) carbon networks with a periodic arrangement of defect lines formed by alternating four- and eight-membered rings. These networks can be…
Graphene nanoribbons are the counterpart of carbon nanotubes in graphene-based nanoelectronics. We investigate the electronic properties of chemically modified ribbons by means of density functional theory. We observe that chemical…
The electronic and magnetic properties of ZrS2 nanoribbons (NRs) are investigated based on the first-principles calculations. It is found that the ZrS2 NRs with armchair edges are all indirect-band-gap semiconductors without magnetism and…
We conduct a theoretical examination of the electronic and magnetic characteristics of end-modified 7-atom wide armchair graphene nanoribbons (AGNRs). Our investigation is performed within the framework of a single-band Hubbard model,…
On the basis of first-principles computational approaches, we present a new method to drive zigzag graphene nanoribons (ZGNRs) into the half-metallic state using a ferroelectric material, poly(vinylidene fluoride) (PVDF). Owing to strong…
In this comprehensive study, we conduct a theoretical investigation into the Stark shift of topological states (TSs) in finite armchair graphene nanoribbons (AGNRs) and heterostructures under transverse electric fields. Our focus centers on…
The spin-dependent electronic structures of aluminum-(Al) doped zigzag silicene nanoribbons (ZSiNRs) are investigated by first-principles calculations. When ZSiNRs are substitutionally doped by a single Al atom on different sites in every…
Compared to the study of graphene itself, the study of nano-structured graphene is rather limited because it is difficult to prepare atomically ordered edges. In this study, we have fabricated a periodically patterned mesh structure of…
Graphene nanoribbons support a range of electronic phases that can be controlled via external stimuli. Zigzag-edged graphene nanoribbons (ZGNRs), in particular, exhibit an antiferromagnetic insulating ground state that transitions to a…
The edges of graphene nanoribbons (GNRs) have attracted much interest due to their potentially strong influence on GNR electronic and magnetic properties. Here we report the ability to engineer the microscopic edge termination of high…
Zigzag edges of graphene have long been predicted to exhibit magnetic electronic state near the Fermi level, which can cause spin-related phenomena and offer unique potentials for graphene-based spintronics. However, the magnetic conduction…
In cove-edged zigzag graphene nanoribbons (ZGNR-C), one terminal CH group per length unit is removed on each zigzag edge, forming a regular pattern of coves which controls their electronic structure. Based on three structural parameters…
Edge-functionalized Transition Metal dichalcogenide nanoribbons of the zigzag type (zTMDCNRs) are explored in terms of their spin transmission properties. Specifically, systems of the type 5-zWXYNR + nA (X, Y = S, Se; n = 0, 1, 2; A = H, B,…
We study the electronic structure of heterostructures formed by a graphene nanoribbon (GNR) and a transition metal dichalcogenides (TMD) monolayer using first-principles. We consider both semiconducting TMDs and metallic TMDs, and different…
The significant electron-electron interactions that characterize the {\pi}-electrons of graphene nanoribbons (GNRs) necessitate going beyond one-electron tight-binding description. Existing theories of electron-electron interactions in GNRs…
The intrinsic transport properties of zigzag graphene nanoribbons (ZGNRs) are investigated using first principles calculations. It is found that although all ZGNRs have similar metallic band structure, they show distinctly different…