Yuee Xie

Thermal transport in hexagonal boron nitride nanoribbons

The thermal transport properties of hexagonal boron nitride nanoribbons (BNNRs) are investigated. By calculating the phonon spectrum and thermal conductance, it is found that the BNNRs possess excellent thermal transport properties. The thermal conductance of BNNRs can be comparable to that of graphene nanoribbons (GNRs) and even exceed the latter below room temperature. A fitting formula is obtained to describe the features of thermal conductance in BNNRs, which reveals a critical role of the T(1.5) dependence in determining the thermal transport. In addition, an obviously anisotropic thermal transport phenomenon is observed in the nanoribbons. The thermal conductivity of zigzag-edged BNNRs is shown to be about 20% larger than that of armchair-edged nanoribbons at room temperature. The findings indicate that the BNNRs can be applied as important components of excellent thermal devices.

Enhanced thermoelectric properties in hybrid graphene/boron nitride nanoribbons

The thermoelectric properties of hybrid graphene/boron nitride nanoribbons (BCNNRs) are investigated using the nonequilibrium Green’s function approach. We find that the thermoelectric figure of merit (ZT ) can be remarkably enhanced by periodically embedding hexagonal BN (h-BN) into graphene nanoribbons (GNRs). Compared to pristine GNRs, the ZT for armchair-edged BCNNRs with width index 3p + 2 is enhanced 10–20 times, while the ZT of nanoribbons with other widths is enhanced by just 1.5–3 times. As for zigzag-edge nanoribbons, the ZT is enhanced 2–3 times. This improvement comes from the combined increase in the Seebeck coefficient and the reduction in the thermal conductance outweighing the decrease in the electrical conductance. In addition, the effect of the component ratio of h-BN on the thermoelectric transport properties is discussed. These results qualify BCNNRs as a promising candidate for building outstanding thermoelectric devices.

R-graphyne: a new two-dimensional carbon allotrope with versatile Dirac-like point in nanoribbons

A novel two-dimensional carbon allotrope, rectangular graphyne (R-graphyne) with tetra-rings and acetylenic linkages, is proposed by first-principles calculations. Although the bulk R-graphyne exhibits metallic property, the nanoribbons of R-graphyne show distinct electronic structures from the bulk. The most intriguing feature is that band gaps of R-graphene nanoribbons oscillate between semiconductor and metal as a function of width. Particularly, the zigzag edge nanoribbons with half-integer repeating unit cell exhibits unexpected Dirac-like fermions in the band structures. The Dirac-like fermions of the R-graphyne nanoribbons originate from the central symmetry and two sub-lattices. The extraordinary properties of R-graphene nanoribbons greatly expand our understanding on the origin of Dirac-like point. Such findings uncover a novel fascinating property of nanoribbons, which may have broad potential applications for carbon-based nano-size electronic devices.

Thermal conductance modulator based on folded graphene nanoribbons

Based on folded graphene nanoribbons, we report a thermal conductance modulator which performs analogous operations as the rheostat in electronic circuits. This fundamental device can controllably and reversibly modulate the thermal conductance by varying the geometric structures and its tuning range can be up to 40% of the conductance of unfolded nanoribbons (∼1 nm wide and 7–15 nm long). Under this modulation, the conductance shows a linearly dependence on the folded angle, while undergoes a transition with the variation of the inter-layer distance. This primary thermal device may have great potential applications for phononic circuits and nanoscale thermal management.

Thermoelectric properties of gamma-graphyne nanoribbons and nanojunctions

Using the Nonequilibrium Greens function approach, we investigate the thermoelectric properties of gamma-graphyne nanostructures. Compared with the graphene nanoribbons (GNRs), gamma-graphyne nanoribbons (GYNRs) are found to possess superior thermoelectric performance. Its thermoelectric figure of merit ZT is about 3∼13 times larger than that in the GNRs. Meanwhile, the results show that the thermoelectric efficiency of GYNRs decreases as the ribbon width increases, while it increases monotonically with temperature. For the gamma-graphyne nanojunctions (GYNJs), the value of ZT increases dramatically as the width discrepancy between the left and right leads becomes more obvious. This improvement is mainly originated from the fact that the enhanced thermopower and degraded thermal conductance (including the electron and phonon contributions) outweigh the reduction of electronic conductance. Moreover, it is found that the thermoelectric behavior of GYNJs also depends on the geometric shape, which is explain...

Dirac Nodal Lines and Tilted Semi-Dirac Cones Coexisting in a Striped Boron Sheet

The enchanting Dirac fermions in graphene stimulated us to seek other 2D Dirac materials, and boron monolayers may be a good candidate. So far, a number of monolayer boron sheets have been theoretically predicted, and three have been experimentally prepared. However, none of intrinsic sheets possess Dirac electrons near the Fermi level. Herein, by means of density functional theory computations, we identified a new boron monolayer, namely, hr-sB, with two types of Dirac fermions coexisting in the sheet: One type is related to Dirac nodal lines traversing Brillouin zone (BZ) with velocities approaching 106 m/s, and the other is related to tilted semi-Dirac cones with strong anisotropy. This newly predicted boron monolayer consists of hexagon and rhombus stripes. With an exceptional stability comparable to the experimentally achieved boron sheets, it is rather optimistic to grow hr-sB on some suitable substrates such as the Ag (111) surface.

Atomic structure and electronic properties of folded graphene nanoribbons: A first-principles study

Folded graphene nanoribbons (FGNRs) have attracted great attentions because of extraordinary properties and potential applications. The atomic structure, stacking sequences, and electronic structure of FGNRs are investigated by first-principle calculations. It reveals that the common configurations of all FGNRs are racket-like structures including a nanotube-like edge and two flat nanoribbons. Interestingly, the two flat nanoribbons form new stacking styles instead of the most stable AB-stacking sequences for flat zone. The final configurations of FGNRs are greatly affected by the initial interlayer distance, stacking sequences, and edge styles. The stability of folded graphene nanoribbon depends on the length, and it can only be thermodynamically stable when it reaches the critical length. The band gap of the folded zigzag graphene nanoribbons becomes about 0.17 eV, which provides a new way to open the band gap.

Resonant splitting of phonon transport in periodic T-shaped graphene nanoribbons

By using the nonequilibrium Greens function method, we study the phonon transport properties in periodic T-shaped graphene nanoribbons (GNRs). An interesting resonant phenomenon is found in the phonon transmission of the out-of-plane mode. When the T-shaped GNR includes n constrictions, there are (n−1)-fold resonant splitting peaks in the low-frequency region of the transmission spectrum. The peaks are induced by low quasibound states in which phonons are intensively localized in the stubs. While (n−2)-fold resonant splitting rule occurs at frequency slightly higher than the first threshold frequency. These resonant peaks are originated from high quasibound states in which phonons are mainly localized in the constrictions. To the high quasibound states the constriction acts as a potential well rather than a potential barrier, which is the inverse of the case of the low quasibound states. These resonant splitting peaks in the spectrum of the out-of-plane mode can also be found in the total transmission.

Continuously Tunable Thermal Conductance in Arched Graphene Nanoribbons

The thermal transport in arched graphene nanoribbons is investigated by using the nonequilibrium Greens function method. It is found that the thermal conductance can be modulated controllably and reversibly by varying the geometry and number of arches, while the tuning range can be up to 80% of the flat graphene nanoribbons. The analysis of force constant reveals that the reduction of thermal conductance mainly originates from the phonon scattering by the structural deformation. The interesting findings indicate that the arched graphene nanoribbons can be utilized as thermal conductance modulators and may have great potential applications for nanoscale thermal management.

Double Kagome Bands in a Two-Dimensional Phosphorus Carbide P2C3

The interesting properties of Kagome bands, consisting of Dirac bands and a flat band, have attracted extensive attention. However, materials with only one Kagome band around the Fermi level cannot possess physical properties of Dirac Fermions and strong correlated Fermions simultaneously. Here, we propose a new type of band structure, double Kagome bands, which can realize coexistence of the two kinds of Fermions. Moreover, the new band structure is found to exist in a new two-dimensional material, phosphorus carbide P2C3. The carbide material shows good stability and unusual electronic properties. Strong magnetism appears in the structure by hole doping of the flat band, which results in spin splitting of the Dirac bands. The edge states induced by Dirac and flat bands coexist on the Fermi level, indicating outstanding transport characteristics. In addition, a possible route to experimentally grow P2C3 on some suitable substrates such as the Ag(111) surface is also discussed.