Theory of superconductivity for Dirac electrons in graphene

Phonon-exchange-induced superconducting pairing of effectively ultrarelativistic electrons in graphene is investigated. The Eliashberg equation obtained for describing pairing in the Cooper channel with allowance for delayed interaction are matrix equations with indices corresponding to the valence and conduction bands. The equations are solved in the high doping limit, in which pairing is effectively a single-band process, and in the vicinity of a critical quantum point of underdoped graphene for a value of the coupling constant for which pairing is an essentially multiband process. For such cases, analytic estimates are obtained for the superconducting transition temperature of the system. It is shown that the inclusion of dynamic effects makes it possible to determine the superconducting transition temperature, as well as the critical coupling constant for underdoped graphene, more accurately than in the static approximation of the BCS type. Estimates of the constants of electron interaction with the scalar optical phonon mode in graphene indicate that an appreciable superconducting transition temperature can be attained under a high chemical doping level of graphene.     

Low-field carrier transport properties in biased bilayer graphene

Based on a semiclassical Boltzmann transport equation in random phase approximation, we develop a theoretical model to understand low-field carrier transport in biased bilayer graphene, which takes into account the charged impurity scattering, acoustic phonon scattering, and surface polar phonon scattering as three main scattering mechanisms. The surface polar optical phonon scattering of carriers in supported bilayer graphene is thoroughly studied using the Rode iteration method. By considering the metal–BLG contact resistance as the only one free fitting parameter, we find that the carrier density dependence of the calculated total conductivity agrees well with that observed in experiment under different temperatures. The conductivity results also suggest that in high carrier density range, the metal–BLG contact resistance can be a significant factor in determining the BLG conductivity at low temperature, and both acoustic phonon scattering and surface polar phonon scattering play important roles at higher temperature, especially for BLG samples with a low doping concentration, which can compete with charged impurity scattering.     

Effect of isotope doping on phonon thermal conductivity of silicene nanoribbons: A molecular dynamics study

Silicene, a silicon analogue of graphene, has attracted increasing research attention in recent years because of its unique electrical and thermal conductivities. In this study, phonon thermal conductivity and its isotopic doping effect in silicene nanoribbons(SNRs) are investigated by using molecular dynamics simulations. The calculated thermal conductivities are approximately 32 W/mK and 35 W/mK for armchair-edged SNRs and zigzag-edged SNRs, respectively, which show anisotropic behaviors. Isotope doping induces mass disorder in the lattice, which results in increased phonon scattering, thus reducing the thermal conductivity. The phonon thermal conductivity of isotopic doped SNR is dependent on the concentration and arrangement pattern of dopants. A maximum reduction of about 15% is obtained at 50% randomly isotopic doping with ~(30)Si. In addition, ordered doping(i.e., isotope superlattice) leads to a much larger reduction in thermal conductivity than random doping for the same doping concentration. Particularly, the periodicity of the doping superlattice structure has a significant influence on the thermal conductivity of SNR. Phonon spectrum analysis is also used to qualitatively explain the mechanism of thermal conductivity change induced by isotopic doping. This study highlights the importance of isotopic doping in tuning the thermal properties of silicene, thus guiding defect engineering of the thermal properties of two-dimensional silicon materials.     

Dynamic structure factor near the Peierls transition in quasi-linear conductors

The dynamic structure factor near the Peierls instability in weakly coupled metallic chains is examined. Treating the conduction electrons in the adiabatic approximation, an effective anharmonic ion-Hamiltonian is constructed, the dynamic properties of which are studied by using a moment method. We discuss the occurrence of a central peak near the onset of three-dimensional ordering and the temperature dependence of the phonon frequencies in the vicinity of the Kohn anomaly. Qualitative agreement with neutron scattering experiments on KCP is obtained.     

Chirality-induced dynamic kohn anomalies in graphene

We develop a theory for the renormalization of the phonon energy dispersion in graphene due to the combined effects of both Coulomb and electron-phonon (e-ph) interactions. We obtain the renormalized phonon energy spectrum by an exact analytic derivation of the phonon self-energy, finding three distinct Kohn anomalies (KAs) at the phonon wave vector q=omega/v, 2k_{F}+/-omega/v for LO phonons and one at q=omega/v for TO phonons. The presence of these new KAs in graphene, in contrast to the usual KA q=2k_{F} in ordinary metals, originates from the dynamical screening of e-ph interaction (with a concomitant breakdown of the Born-Oppenheimer approximation) and the peculiar chirality of the graphene e-ph coupling.     

Ab initio study of the (2 × 2) phase of barium on graphene

We present a first-principles density functional theory study on the structural, electronic and dynamical properties of a novel barium doped graphene phase. Low energy electron diffraction of barium doped graphene presents clear evidence of (2 × 2) spots induced by barium adatoms with BaC₈ stoichiometry. First principles calculations reveals that the phase is thermodynamically stable but unstable to segregation towards the competitive BaC₆ monolayer phase. The calculation of phonon spectrum confirms the dynamical stability of the BaC₈ phase indicating its metastability, probably stabilized by doping and strain conditions due to the substrate. Barium induces a relevant doping of the graphene π states and new barium-derived hole Fermi surface at the M-point of the (2 × 2) Brillouin zone. In view of possible superconducting phase induced by foreign dopants in graphene, we studied the electron–phonon coupling of this novel (2 × 2) obtaining λ = 0.26, which excludes the stabilization of a superconducting phase.     

Doping in carbon nanotubes probed by Raman and transport measurements

In situ Raman experiments together with transport measurements have been carried out on carbon nanotubes as a function of gate voltage. In metallic tubes, a large increase in the Raman frequency of the G(-) band, accompanied by a substantial decrease of its linewidth, is observed with electron or hole doping. In addition, we see an increase in the Raman frequency of the G(+) band in semiconducting tubes. These results are quantitatively explained using ab initio calculations that take into account effects beyond the adiabatic approximation. Our results imply that Raman spectroscopy can be used as an accurate measure of the doping of both metallic and semiconducting nanotubes.     

Wake effect in interactions of dipolar molecules with doped graphene

We study the wake effect in the charge carrier density in free graphene induced by an electric dipole moving parallel to it by using the dynamic polarization function of graphene within the random phase approximation for its π electrons described as Dirac?s fermions. We show that, while the equilibrium doping density of graphene sets a length scale for the period of the wake via graphene?s Fermi wavenumber, qualitative properties of the wake are strongly affected by the speed of the dipole, its distance from graphene, and the dipole moment orientation.     

Internal-motion dependence of self-trapping of a Wannier exciton

The phase diagram of a Wannier exciton in the phonon fields is presented for 1s, 2s and 2p states of the internal (relative) motion on the basis of the adiabatic approximation. Differences in self-trapping among these states are revealed for an exciton with strong electron-hole Coulomb binding.     

Superconductivity in hydrogenated carbon nanostructures

We present an application of density functional theory for superconductors to superconductivity in hydrogenated carbon nanotubes and fullerane (hydrogenated fullerene). We show that these systems are chemically similar to graphane (hydrogenated graphene) and like graphane, upon hole doping, develop a strong electron phonon coupling. This could lead to superconducting states with critical temperatures approaching 100 K, however this possibility depends crucially on if and how metallization is achieved.     

Unusual phonon softening in delta-phase plutonium

The phonon density of states and adiabatic sound velocities were measured on fcc-stabilized 242Pu0.95Al0.05. The phonon frequencies and sound velocities decrease considerably (soften) with increasing temperature despite negligible thermal expansion. The frequency softening of the transverse branch along the [111] direction is anomalously large ( approximately 30%) and is very sensitive to alloy composition. The large magnitude of the phonon softening is not observed in any other fcc metals and may arise from an unusual temperature dependence of the electronic structure in this narrow 5f-band metal.     

Fano Resonance Enabled Infrared Nano-Imaging of Local Strain in Bilayer Graphene

Detection of local strain at the nanometer scale with high sensitivity remains challenging. Here we report near-field infrared nano-imaging of local strains in bilayer graphene by probing strain-induced shifts of phonon frequency.As a non-polar crystal, intrinsic bilayer graphene possesses little infrared response at its transverse optical phonon frequency. The reported optical detection of local strain is enabled by applying a vertical electrical field that breaks the symmetry of the two graphene layers and introduces finite electrical dipole moment to graphene phonon. The activated phonon further interacts with continuum electronic transitions, and generates a strong Fano resonance. The resulted Fano resonance features a very sharp near-field infrared scattering peak, which leads to an extraordinary sensitivity of ~0.002% for the strain detection. Our results demonstrate the first nano-scale near-field Fano resonance, provide a new way to probe local strains with high sensitivity in non-polar crystals,and open exciting possibilities for studying strain-induced rich phenomena.     

Temperature and layer number dependence of the G and 2D phonon energy and damping in graphene

We have studied the temperature and size dependence of the G and 2D phonon modes in graphene. It is shown that in a graphene monolayer the phonon energy decreases whereas the phonon damping increases with increasing temperature. The electron-phonon interaction leads to hardening whereas the fourth-order anharmonic phonon-phonon processes lead to softening of the phonon energy with increasing temperature. We have shown that the electron-phonon interaction plays an important role also by the dispersion dependence of the phonon G mode, by the observation of the Kohn anomaly. The G mode frequency decreases and damping increases, whereas the 2D phonon frequency and damping increase with increasing layer number. The temperature and size effects of the 2D mode are much stronger than those of the G mode.     

Full counting statistics of phonon transport in disordered systems

The coherent potential approximation (CPA) within full counting statistics (FCS) formalism is shown to be a suitable method to investigate average electric conductance, shot noise as well as higher order cumulants in disordered systems. We develop a similar FCS-CPA formalism for phonon transport through disordered systems. As a byproduct, we derive relations among coefficients of different phonon current cumulants. We apply the FCS-CPA method to investigate phonon transport properties of graphene systems in the presence of disorders. For binary disorders as well as Anderson disorders, we calculate up to the 8-th phonon transmission moments and demonstrate that the numerical results of the FCS-CPA method agree very well with that of the brute force method. The benchmark shows that the FCS-CPA method achieves 20 times more speedup ratio. Collective features of phonon current cumulants are also revealed.     

Phonon dispersion relations in semiconductor superlattices in the adiabatic bond-charge model

The phonon dispersion in semiconductor superlattices is studied in the adiabatic bond-charge model. The complex phonon dispersion relations of the constituent bulk materials are obtained via the eigenvalue method in a zeroth-order calculation, which includes only short range forces and Coulomb interactions between ions and bond charges in the same and neighboring layers. The eigenmode displacements of the superlattice are obtained by matching the eigenvectors associated with complex phonon branches at the interfaces. The effect of the remaining Coulomb interactions are then included in the first-order approximation. The results for the superlattice phonon frequencies compare favorably with the existing experimental data.     

石墨烯低温热膨胀和声子弛豫时间随温度的变化规律

考虑到原子非简谐振动和电子-声子相互作用,用固体物理理论和方法研究了石墨烯格林艾森参量和低温热膨胀系数以及声子弛豫时间随温度的变化规律,探讨了原子非简谐振动项对它们的影响.结果表明:1)在低于室温的温度范围内,石墨烯的热膨胀系数为负值,随着温度的升高,其热膨胀系数的绝对值单调增加,室温热膨胀系数为-3.64×10~(-6)K~(-1);2)简谐近似下的格林艾森参量为零.考虑到非简谐项后,格林艾森参量在1.40-1.42之间并随温度升高而缓慢增大,几乎成线性关系,第二非简谐项对格林艾森参量的影响小于第一非简谐项;3)石墨烯声子弛豫时间随着温度的升高而减小,其中,温度很低(T10 K)时变化很快,此后变化很慢,当温度不太低(T300 K)时,声子弛豫时间与温度几乎成反比关系.     

一维体系的电声子相互作用和声子激发

通过一维金属卤素络合物模型和一维分子晶体模型研究了一维体系的电声子相互作用和声子激发．给出了在绝热近似下重整化的声子色散关系．结果表明：（１）两个模型中电声子相互作用不同，导致前者声频声子重整化可略而后者重整化修正明显；（２）与高分子材料的Ｓｕ-Ｓｃｈｒｉｅｆｅｒ-Ｈｅｅｇｅｒ模型不同，两个模型的声子谱均无能隙 关键词：     

利用同位素掺杂与分形结构调控石墨烯热导率

本研究采用非平衡分子动力学方法对用Rectangle Carpet(RC)和Sierpinski Carpet(SC)分形结构布局的同位素掺杂石墨烯的热导率进行系统研究。研究表明,RC和SC结构的热导率均随分形数(m)的增加先减小后略微升高,且SC结构的热导率要低于RC结构的热导率。同时,我们通过计算声子谱、声子群速度、声子参与比和声子态密度来分析原始石墨烯、m=3的RC结构(RC3)和m=3的SC结构(SC3)结构中的声子行为。在全声子频率区域内,原始石墨烯、RC3和SC3结构的平均声子群速度和平均声子参与比分别为3.47 km·s^-1,0.98;2.77 km·s^-1,0.62和2.34km·s^-1,0.61。结果显示,与原始结构和RC结构相比,SC结构中有更多的声子模被局域化,导致更低的声子群速度和较强的声子散射,进而可以抑制声子的热输运。     

Fe,Co,Ni掺杂石墨烯表面吸附C_2H_4的第一性原理研究

基于密度泛函理论(DFT)的广义梯度近似(GGA),本文对本征石墨烯以及掺杂Fe,Co,Ni石墨烯的几何结构和电子性质进行了优化计算,并计算了C_2H_4在本征石墨烯以及掺杂石墨烯表面的吸附过程,讨论了体系的吸附能、稳定性、DOS及掺杂对键长的影响.结果表明C_2H_4在本征石墨烯B位的吸附和掺杂石墨烯的吸附为化学吸附,在本征石墨烯T和H位的吸附为物理吸附;掺杂后石墨烯的比表面积增大,与本征石墨烯相比,掺杂使费米能级附近的态密度积分显著提高,表明掺杂石墨烯的电导性会发生变化,从而影响对C_2H_4的气敏度..C_2H_4在Fe、Co、Ni分别掺石墨烯的最佳吸附位为T位、H位和B位;掺杂Fe,Ni后体系的吸附能力显著提高,且掺杂Ni时体系的吸附能力最好.