First-principles studies of graphene antidot lattices on monolayer h-BN substrate

The structures and electronic structures of hetero bilayers composed of graphene antidot lattice (GAL) on monolayer h-BN substrate are studied in first-principles method. Bond lengths, interlayer distances, flatness, biaxial strain effects, and effects of translating the GAL layer are studied and analyzed in detail. Results show that introducing a monolayer BN substrate makes the zero-bandgap $5\times 5$ GAL open a bandgap up to 28 meV, while it makes the semiconducting $6\times 6$ GAL keep its low-energy electronic structure almost intact except a small bandgap change by tens of meV at most. Our studies demonstrate that h-BN is a promising substrate for GAL.     

锯齿形石墨烯反点网络加工与输运性质研究

具有特定边界的石墨烯纳米结构在纳电子学、自旋电子学等研究领域表现出良好的应用前景.然而石墨烯加工成纳米结构时,无序的边界不可避免地会降低其载流子迁移率.氢等离子体各向异性刻蚀技术是加工具备完美边界石墨烯微纳结构的一项关键技术,刻蚀后的石墨烯呈现出规则的近原子级平整的锯齿形边界.本文研究了氮化硼上锯齿形边界石墨烯反点网络的磁输运性质,低磁场下可以观测到载流子围绕着一个空位缺陷运动时的公度振荡磁阻峰.随着磁场的增大,朗道能级简并度逐渐增大,载流子的磁输运行为从Shubnikov-de Haas振荡逐渐向量子霍尔效应转变.在零磁场附近可以观测到反点网络周期性空位缺陷的边界散射所导致的弱局域效应.研究结果表明,在氮化硼衬底上利用氢等离子体刻蚀技术加工锯齿形边界石墨烯反点网络,其样品质量会明显提高,这种简单易行的方法为后续高质量石墨烯反点网络的输运研究提供了新思路.     

Thermoelectric properties of gated graphene ribbons in the ballistic regime

We investigate the thermoelectric properties of gated graphene ribbons in the ballistic transport limit using linear response theory and the Landauer formalism. The dependence of the electronic conductance, thermopower as well as electronic thermal conductance on both Fermi level and temperature are clarified and the validity of Wiedemann-Franz law is examined. The electronic part of thermoelectric figure of merit _ZTel${\mathit{ZT}}_{\mathit{el}}$ which gives an upper bound for the thermoelectric efficiency of the gated ribbons, is also calculated. It is shown that _ZTel${\mathit{ZT}}_{\mathit{el}}$ of wide and short gated ribbons is directly related to geometric aspect ratio of the graphene ribbon and for very short ribbons can exceed unity at room temperature. Our results could be useful in the design of efficient graphene-based thermoelectric devices.     

三维拓扑绝缘体antidot阵列结构中的磁致输运研究

利用聚焦离子束刻蚀技术在拓扑绝缘体Bi_2Se_3薄膜中刻蚀了纳米尺度的反点(antidot)阵列,并对制作的三个器件进行了系统的电学输运测量研究.低温下,所有器件中都观察到明显的弱反局域化效应.通过对弱反局域化效应的分析,发现器件一(Dev-1,不含有antidot阵列)和器件二(Dev-2,含有周期较大的antidot阵列)是始终由一个导电通道主导的量子输运系统,但在器件三(Dev-3,含有周期较小的antidot阵列)中能明确观察到较低温度下存在两个独立的导电通道,而在较高温度下Dev-3表现为由一个导电通道主导的量子输运系统.     

Polaronic effects in one-dimensional quantum antidot arrays

We study the effect of polaronic corrections arising from theelectron-longitudinal optical phonon interaction on the energyspectrum of a two-dimensional electron system with a one-dimensionalperiodic antidot array geometry created by a weak electrostaticmodulation potential, and subjected to a weak magnetic fieldmodulation as well as a uniform strong perpendicular staticmagnetic field. To incorporate the effects of electron-phononinteractions within the framework of Fröhlich polaron theory, wefirst apply a displaced-oscillator type unitary transformation todiagonalise the relevant Fröhlich Hamiltonian, and we thendetermine the parameters of this transformation together with theparameter included in the electronic trial wave function . On thebasis of this technique, it has been shown that the polaroniccorrections have non-negligible effects on the electronic spectrumof a two-dimensional electron system with a quantum antidot array,since switching such an interaction results in shifting thedegeneracy restoring points of Landau levels wherein the flatbandcondition is fulfilled, thus suppressing the Weiss oscillations.     

Electronic and magnetic properties of hydrogenated graphene nanoflakes

We investigated the energetic stability, electronic, and magnetic properties of hydrogenated graphene nanoflakes (GNFs) by using density-functional theory (DFT). Hydrogenated GNFs were found to be the stable heterojunction structures. As the increase of H coverage, a transition of a small-gap semiconductor to wide-gap semiconductor occurs, accompanied with a nonmagnetic (with the coverage χ=0$\chi =0$) → magnetic (with the coverage 0<χ<1$0<\chi <1$) → nonmagnetic (with the coverage χ=1$\chi =1$) transfer for hexagonal nanoflakes and magnetic (with the coverage 0?χ<1$0?\chi <1$) → nonmagnetic (with the coverage χ=1$\chi =1$) transfer for triangular nanoflakes. The efficacious tune of band gaps and the magnetic moments on these nanoflakes by hydrogenation offers an effectual avenue for the applications of C-based nanomagnets.     

Fano resonance in graphene anti-dot and periodic graphene anti-dot arrays

We study the electron transport properties of graphene anti-dot and periodic graphene anti-dot arrays using the nonequilibrium Green?s function method and Landauer–Büttiker formula. Fano resonant peaks are observed in the vicinity of Fermi energy, because discrete states coexist with continuum energy states. These peaks move closer to Fermi energy with increasing the width of anti-dots, but move away from the Fermi energy with increasing the length of anti-dots. When N periodic anti-dots exist in the longitude direction, a rapid fluctuation appears in the conductance with varying resonance peaks, which is mainly from the local resonances created by quasibound state. When P periodic anti-dots exist in the transverse direction, P-fold resonant splitting peaks are observed around the Fermi energy, owing to the symmetric and antisymmetric superposition of quasibound states.     

Noble metals induced magnetic properties of graphene

The adsorption energies, stable configurations, electronic structures, and magnetic properties of the graphene with noble metal (NM=Pt, Ag, and Au) atom adsorption were investigated using first-principles density-functional theory. It is found that the bridge site is the most stable adsorption site for the Pt adatom; the Ag adatom can be stabilized almost equally at the bridge or the top site, while the Au adatom prefers to be adsorbed at top site. The Pt-graphene interaction is stronger than the interaction of Ag-graphene and Au-graphene, since the Pt atom has an unsaturated electronic d-shell (d⁹s¹). While there is no net magnetic moment for the Pt adatom, the Ag and Au adatoms still exhibit magnetic character on the graphene. The magnetic moments of the NM-graphene systems may be quenched (e.g., Pt-graphene), reduced (e.g., Ag-graphene) or not changed (e.g., Au-graphene) as compared with the values before adsorption. Therefore, the magnetic character of the adatom-graphene system can be turned by adsorbing different NM atoms on the graphene.     

Quantum antidot as an electrometer:Observation of fractional charge

In experiments on resonant tunneling through a quantum antidot in the quantum Hall (QH) regime, we observe periodic conductance peaks both versus magnetic field and a global gate voltage, i.e., electric field. Each conductance peak can be attributed to tunneling through a quantized antidot-bound state. The fact that the variation of the uniform electric field produces conductance peaks implies that the deficiency of the electrical charge on the antidot is quantized in units of charge of quasiparticles of surrounding QH condensate. The period in magnetic field gives the effective area of the antidot state through which tunneling occurs, the period in electric field (obtained from the global gate voltage) then constitutes a direct measurement of the charge of the tunneling particles. We obtain electron charge C in the integer QH regime, and quasiparticle charge C for the QH state.     

High thermoelectric performance of one graphene nanoribbon with line defects

We investigate the quantum transport through zigzag graphene nanoribbons with embedded “5-7-5”-edge line defects, by means of the non-equilibrium Green's function technique. It is found that when two semi-infinite line defects exist in the nanoribbon, notable Fano antiresonance takes place in the quantum transport process, which enables to drive the apparent thermoelectric effect. We propose this structure to be a promising candidate for improving the thermoelectric efficiency based on graphene nanoribbons.     

Improving the thermoelectric properties of carbon nanotubes through introducing graphene nanosprings

Carbon nanotube (CNT) is a typical one-dimensional nanomaterial containing sp² hybridization states. In this paper, we investigate the ballistic thermoelectric performance of CNTs incorporating graphene nanosprings by using non-equilibrium Green's function. The calculations reveal that the thermoelectric figure of merit could be obviously improved by introducing graphene nanosprings, which is about ten times of that of pristine CNTs at 700 K. Such enhancement is mainly attributed to the remarkable suppression of phononic and electronic thermal conductance and improvement of Seebeck coefficient. In addition, compared to the zigzag graphene nanospring, introducing of the armchair case possesses better thermoelectric performance. The results presented in this paper indicate that embedding graphene nanospring is a viable method to optimize the thermoelectric performance of CNTs and could provide useful theoretical guidance for design and fabrication of CNTs-based thermoelectric devices.     

Transport properties of graphene under periodic and quasiperiodic magnetic superlattices

We study the transmission of Dirac electrons through the one-dimensional periodic, Fibonacci, and Thue–Morse magnetic superlattices (MS), which can be realized by two different magnetic blocks arranged in certain sequences in graphene. The numerical results show that the transmission as a function of incident energy presents regular resonance splitting effect in periodic MS due to the split energy spectrum. For the quasiperiodic MS with more layers, they exhibit rich transmission patterns. In particular, the transmission in Fibonacci MS presents scaling property and fragmented behavior with self-similarity, while the transmission in Thue–Morse MS presents more perfect resonant peaks which are related to the completely transparent states. Furthermore, these interesting properties are robust against the profile of MS, but dependent on the magnetic structure parameters and the transverse wave vector.     

Thermoelectric properties of nano-bulk bismuth telluride prepared with spark plasma sintered nano-plates

The pursuit for a high-performance thermoelectric n-type bismuth telluride-based material is significant because n-type materials are inferior to their corresponding p-type materials in highly efficient thermoelectric modules. Herein, to improve the thermoelectric performance of an n-type Bi₂Te₃, we prepared Bi₂Te₃ nano-plates with a homogeneous sub-micron size distribution and thickness range of about a few tens of nanometers. This was achieved using a typical nano-chemical synthetic method, and the prepared materials were then spark plasma sintered to fabricate n-type nano-bulk Bi₂Te₃ samples. We observed a significant enhancement of the anisotropic electrical transport properties for the nano-bulk sample with a higher power factor along the in-plane direction (24.3?μW?cm^?1?K^?2 at 300?K) than that along the out-of-plane direction (8.1?μW?cm^?1?K^?2 at 300?K). However, thermal transport properties were insensitive along the measured direction for the nano-bulk sample. We used a dimensionless figure of merit ZT to calculate the thermoelectric performance. The results showed that the maximum ZT value of 0.69 was achieved along the in-plane direction at 440?K for the nano-bulk n-type Bi₂Te₃ sample, which was however smaller than that of the previously reported n-type samples (ZT of 1.1). We believe that a further enhancement of the ZT value in the fabricated nano-bulk sample could be accomplished by effectively removing the surface organic ligand of the Bi₂Te₃ nano-plate particles and optimizing the spark plasma sintering conditions, maintaining the nano-plate morphology intact.     

The influence of edge defects on the electrical and thermal transport of graphene nanoribbons

The electrical conductance, thermopower, thermal conductance and figure of merit of graphene nanoribbons (GNRs) are investigated using Green function formalism in the linear response regime. The Hamiltonian of GNR is described by the tight-binding approach and the effect of elastic interactions due to the electron–electron interaction or the thermal environmental fluctuations is considered by dephasing approach within the self-consistent Born approximation. The results show that the dephasing process leads to the reduction of the electrical transport of GNRs. Since the edge configuration of GNRs has the significant role in their electronic properties, it is shown that the electrical and thermal transports of the GNRs are decreased by the edge defects while the reduction of thermal conductance is more efficient, therefore, the thermal efficiency of GNRs is increased.     

Surface adhesion properties of graphene and graphene oxide studied by colloid-probe atomic force microscopy

Surface adhesion properties are important to various applications of graphene-based materials. Atomic force microscopy is powerful to study the adhesion properties of samples by measuring the forces on the colloidal sphere tip as it approaches and retracts from the surface. In this paper we have measured the adhesion force between the colloid probe and the surface of graphene (graphene oxide) nanosheet. The results revealed that the adhesion force on graphene and graphene oxide surface were 66.3 and 170.6 nN, respectively. It was found the adhesion force was mainly determined by the water meniscus, which was related to the surface contact angle of samples.     

Transport properties of mesoscopic graphene rings

Based on a recursive Green's function method, we investigate the conductance of mesoscopic graphene rings in the presence of disorder, in the limit of phase coherent transport. Two models of disorder are considered: edge disorder and surface disorder. Our simulations show that the conductance decreases exponentially with the edge disorder and the surface disorder. In the presence of flux, a clear Aharonov-Bohm conductance oscillation with the period Φ₀ (Φ₀=h/e) is observed. The edge disorder and the surface disorder have no effect on the period of AB oscillation. The amplitudes of AB oscillations vary with gate voltage and flux, which is consistent with the previous results. Additionally, ballistic rectification and negative differential resistance are observed in I-V curves, with on/off characteristic.     

Transmission properties of Fibonacci quasi-periodic one-dimensional photonic crystals containing indefinite metamaterials

The transmission properties of Fibonacci quasi-periodic one-dimensional photonic crystals (1DPCs) containing indefinite metamaterials are theoretically studied. It is found that 1DPCs can possess an omnidirectional zero average index (zero-n?) gap which exists in all Fibonacci sequences. In contrast to Bragg gaps, such zero-n? gap is less sensitive to the incidence angle, the scale length and the polarizations of electromagnetic waves. When an impurity is introduced, a defect mode appears inside the zero-n? gap with a very weak dependence on the incidence angle and scaling.