We have studied the adsorption of gas molecules (CO, NO, NO 2 , O 2 , N 2 , CO 2 , and NH 3 ) on graphene nanoribbons (GNRs) using first principles methods. The adsorption geometries, adsorption energies, charge transfer, and electronic band structures are obtained. We find that the electronic and transport properties of the GNR with armchair-shaped edges are sensitive to the adsorption of NH 3 and the system exhibits n-type semiconducting behavior after NH 3 adsorption.Other gas molecules have little effect on modifying the conductance of GNRs. Quantum transport calculations further indicate that NH 3 molecules can be detected out of these gas molecules by GNR based sensor.

Heat flow in nanomaterials is an important area of study, with both fundamental and technological implications. However, little is known about heat flow in two-dimensional devices or interconnects with dimensions comparable to the phonon mean free path. Here we find that short, quarter-micron graphene samples reach B35% of the ballistic thermal conductance limit up to room temperature, enabled by the relatively large phonon mean free path (B100 nm) in substrate-supported graphene. In contrast, patterning similar samples into nanoribbons leads to a diffusive heat-flow regime that is controlled by ribbon width and edge disorder. In the edge-controlled regime, the graphene nanoribbon thermal conductivity scales with width approximately as BW 1.8±0.3 , being about 100 W m À 1 K À 1 in 65-nm-wide graphene nanoribbons, at room temperature. These results show how manipulation of two-dimensional device dimensions and edges can be used to achieve full control of their heat-carrying properties, approaching fundamentally limited upper or lower bounds.

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 transport behaviors under bias voltages, depending on whether they are mirror symmetric with respect to the midplane between two edges. Asymmetric ZGNRs behave as conventional conductors with linear current-voltage dependence, while symmetric ZGNRs exhibit unexpected very small currents with the presence of a conductance gap around the Fermi level. This difference is revealed to arise from different coupling between the conducting subbands around the Fermi level, which is dependent on the symmetry of the systems.

The subject of thermal transport at the mesoscopic scale and in low-dimensional systems is interesting for both fundamental research and practical applications. As the first example of truly two-dimensional materials, graphene has exceptionally high thermal conductivity, and thus provides an ideal platform for the research. Here we review recent studies on thermal and thermoelectric properties of graphene, with an emphasis on experimental progresses. A general physical picture based on the Landauer transport formalism is introduced to understand underlying mechanisms. We show that the superior thermal conductivity of graphene is contributed not only by large ballistic thermal conductance but also by very long phonon mean free path (MFP). The long phonon MFP, explained by the low-dimensional nature and high sample purity of graphene, results in important isotope effects and size effects on thermal conduction. In terms of various scattering mechanisms in graphene, several approaches are suggested to control thermal conductivity. Among them, introducing rough boundaries and weakly-coupled interfaces are promising ways to suppress thermal conduction effectively. We also discuss the Seebeck effect of graphene. Graphene itself might not be a good thermoelectric material. However, the concepts developed by graphene research might be applied to improve thermoelectric performance of other materials.

Using the density functional theory, we have demonstrated the chemical functionalization of semiconducting graphene nanoribbons (GNRs) with Stone-Wales (SW) defects by carboxyl (COOH) groups.It is found that the geometrical structures and electronic properties of the GNRs changed significantly, and the electrical conductivity of the system could be considerably enhanced by mono-adsorption and double-adsorption of COOH, which sensitively depends upon the axial concentration of SW defects COOH pairs (SWDCPs). With the increase of the axial concentration of SWDCPs, the system would transform from semiconducting behavior to p-type metallic behavior. This fact makes GNRs a possible candidate for chemical sensors and nanoelectronic devices based on graphene nanoribbons.

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The moderate band gap of black phosphorus (BP) in the range of 0.3-2 eV, along a high mobility of a few hundred cm(2) V(-1) s(-1) provides a bridge between the gapless graphene and relatively low-mobility transition metal dichalcogenides. Here, we study the mechanism of electrical and thermoelectric transport in 10-30 nm thick BP devices by measurements of electrical conductance and thermopower (S) with various temperatures (T) and gate-electric fields. The T dependences of S and the sheet conductance (σ□) of the BP devices show behaviors of T(1/3) and exp[-(1/T)(1/3)], respectively, where S reaches ∼0.4 mV/K near room T. This result indicates that two-dimensional (2D) Mott's variable range hopping (VRH) is a dominant mechanism in the thermoelectric and electrical transport in our examined thin BP devices. We consider the origin of the 2D Mott's VRH transport in our BPs as trapped charges at the surface of the underlying SiO2 based on the analysis with observed multiple quantum dots.

We present a first-principles study of the migration and recombination of edge defects (carbon adatom and/or vacancy) and their influence on electrical conductance in zigzag graphene nanoribbons (ZGNRs). It is found that at room temperature, the adatom is quite mobile while the vacancy is almost immobile along the edge of ZGNRs. The recombination of an adatom-vacancy pair leads to a pentagon-heptagon ring defect structure having a lower energy than the perfect edge, implying that such an edge-defect can be formed spontaneously. This edge defect can suppresses the conductance of ZGNRs drastically, which provides some useful hints for understanding the observed semiconducting behavior of the fabricated narrow GNRs.