相关论文: Engineering the work function of armchair graphene…

We present a molecular modeling study analyzing nanometer-scale strain variations in graphene as a function of externally applied tensile strain. We consider two different mechanisms that could underlie nanometer-scale strain variations:…

We report combined first-principle and tight-binding (TB) calculations to simulate the effects of chemical edge modifications on structural and electronic properties. The C-C bond lengths and bond angles near the GNR edge have considerable…

The characteristics of energy band spectrum of armchair graphene nanoribbons in presence of line defect are analyzed within a simple non-interacting tight-binding framework. In metallic nanoribbons an energy gap may or may not appear in the…

We investigate from first principles the optoelectronic properties of nanometer-sized armchair graphene nanoribbons (GNRs). We show that many-body effects are essential to correctly describe both energy gaps and optical response. As a…

We study the effects of the structural corrugation or rippling on the electronic properties of undoped armchair graphene nanoribbons (AGNR). First, reanalyzing the single corrugated graphene layer we find that the two inequivalent Dirac…

The structural flexibility of low dimensional nanomaterials offers unique opportunities for studying the impact of strain on their physical properties and for developing innovative devices utilizing strain engineering. A key towards such…

Vibrational properties of graphene nanoribbons are examined with density functional based tight-binding method and non-resonant bond polarization theory. We show that the recently discovered reconstructed zigzag edge can be identified from…

Spatially nonuniform strain is important for engineering the pseudomagnetic field and band structure of graphene. Despite the wide interest in strain engineering, there is still a lack of control on device-compatible strain patterns due to…

The spin filter capability of a (0,8) armchair graphene nanoribbon with Fe atoms at substitutional sites is investigated by density functional theory in combination with the non-equilibrium Greens function technique. For specific…

A theoretical study of the transport properties of zigzag and armchair graphene nanoribbons with a magnetic barrier on top is presented. The magnetic barrier modifies the energy spectrum of the nanoribbons locally, which results in an…

Ab initio density functional theory has been used to analyze flexural modes, elastic constants, and atomic corrugations on single and bi-layer graphene. Frequencies of flexural modes are sensitive to compressive stress; its variation under…

Interfacial thermal transport between graphene and water plays a critical role in a wide range of thermal and energy applications. Although chemical functionalization can significantly enhance graphene-water interfacial thermal conductance,…

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…

Recent works have shown how the electrical properties of graphene nanoribbons (GNRs) show a size-dependence in terms of resistivity, charge neutrality point (CNP) and band structure once their widths drop below approximately 50 nm. It has…

We investigate the influence of low-dimensionality and disorder in phonon transport in ultra-narrow armchair graphene nanoribbons (GNRs) using non-equilibrium Greens function (NEGF) simulation techniques. We specifically focus on how…

Graphene is a famous truly two-dimensional (2D) material, possessing a cone-like energy structure near the Fermi level and treated as a gapless semiconductor. Its unique properties trigger researchers to find applications of it. The gapless…

We developed a unified mesoscopic transport model for graphene nanoribbons, which combines the non-equilibrium Green's function (NEGF) formalism with the real-space {\pi}-orbital model. Based on this model, we probe the spatial…

We have investigated the effect of twisting on electronic band structure, effective mass and carrier mobilities of three prototypes of AGNRs (N=6, 7 & 8) using Density functional theory combined with Deformation potential theory and…

Graphene nanoribbons (GNRs) exhibit a broad range of physicochemical properties that critically depend on their width and edge topology. While the chemically stable GNRs with armchair edges (AGNRs) are semiconductors with width-tunable band…

In this work we have investigated the mechanical properties and fracture patterns of some graphene nanowiggles (GNWs). Graphene nanoribbons are finite graphene segments with a large aspect ratio, while GNWs are nonaligned periodic…