Lattice thermal conductivity of graphene with conventionally isotopic defects

The thermal conductivity of doped graphene flake of finite size is investigated with emphasis on the influence of mass of substituting atoms on this property. It is shown that the graphene doping by small concentrations of relatively heavy atoms results in a disproportionately impressive drop of lattice thermal conductivity.Comment: 12 pages, 3 figure

Low-temperature thermal conductivity in polycrystalline graphene

The low-temperature thermal conductivity in polycrystalline graphene is theoretically studied. The contributions from three branches of acoustic phonons are calculated by taking into account scattering on sample borders, point defects and grain boundaries. Phonon scattering due to sample borders and grain boundaries is shown to result in a $T^{\alpha}$-behaviour in the thermal conductivity where $\alpha$ varies between 1 and 2. This behaviour is found to be more pronounced for nanosized grain boundaries. PACS: 65.80.Ck, 81.05.ue, 73.43.C

Phonons and thermal transport in Si/SiO2_2 multishell nanotubes: Atomistic study

Thermal transport in the Si/SiO$_2$ multishell nanotubes is investigated theoretically. The phonon energy spectra are obtained using the atomistic Lattice Dynamics approach. Thermal conductivity is calculated using the Boltzmann transport equation within the relaxation time approximation. Redistribution of the vibrational spectra in multishell nanotubes leads to a decrease of the phonon group velocity and the thermal conductivity as compared to homogeneous Si nanowires. Phonon scattering on the Si/SiO$_2$ interfaces is another key factor of strong reduction of the thermal conductivity in these structures (down to 0.2 W/mK at room temperature). We demonstrate that phonon thermal transport in Si/SiO$_2$ nanotubes can be efficiently suppressed by a proper choice of nanotube's geometrical parameters: lateral cross-section, thickness and number of shells.Comment: 14 pages, 4 figure

Excitons in the wurtzite AlGaN/GaN quantum-well heterostructures

We have theoretically studied exciton states and photoluminescence spectra of strained wurtzite AlGaN/GaN quantum-well heterostructures. The electron and hole energy spectra are obtained by numerically solving the Schr\"odinger equation, both for a single-band Hamiltonian and for a non-symmetrical 6-band Hamiltonian. The deformation potential and spin-orbit interaction are taken into account. For increasing built-in field, generated by the piezoelectric polarization and by the spontaneous polarization, the energy of size quantization rises and the number of size quantized electron and hole levels in a quantum well decreases. The exciton energy spectrum is obtained using electron and hole wave functions and two-dimensional Coulomb wave functions as a basis. We have calculated the exciton oscillator strengths and identified the exciton states active in optical absorption. For different values of the Al content x, a quantitative interpretation, in a good agreement with experiment, is provided for (i) the red shift of the zero-phonon photoluminescence peaks for increasing the quantum-well width, (ii) the relative intensities of the zero-phonon and one-phonon photoluminescence peaks, found within the non-adiabatic approach, and (iii) the values of the photoluminescence decay time as a function of the quantum-well width.Comment: 32 pages, 9 figure

PHONON ENGINEERING OF THERMAL PROPERTIES OF AMORPHOUS SILICON NANOWIRES

Research has been conducted to determine the quantum states of the vibrational motion of atoms in amorphous silicon nanowires. The effect of a strong drop in thermal conductivity is observed in such nanocompounds, explained by size quantization of the phonon spectrum due to a disordering of atomic bonds that form quasi-one-dimensional nanostructures. The investigated nanowires can be used as semiconductor thermoelectric cells to convert thermal energy into electrical energy.Благодарность: за финансовую поддержку проведённых исследований авторы выражают благодарность научным проектам Республики Молдова 15.817.02.29F и ASM-STCU-5937

Thermal Conductivity and Thermal Rectification in Graphene Nanoribbons: a Molecular Dynamics Study

We have used molecular dynamics to calculate the thermal conductivity of symmetric and asymmetric graphene nanoribbons (GNRs) of several nanometers in size (up to ~4 nm wide and ~10 nm long). For symmetric nanoribbons, the calculated thermal conductivity (e.g. ~2000 W/m-K @400K for a 1.5 nm {\times} 5.7 nm zigzag GNR) is on the similar order of magnitude of the experimentally measured value for graphene. We have investigated the effects of edge chirality and found that nanoribbons with zigzag edges have appreciably larger thermal conductivity than nanoribbons with armchair edges. For asymmetric nanoribbons, we have found significant thermal rectification. Among various triangularly-shaped GNRs we investigated, the GNR with armchair bottom edge and a vertex angle of 30{\deg} gives the maximal thermal rectification. We also studied the effect of defects and found that vacancies and edge roughness in the nanoribbons can significantly decrease the thermal conductivity. However, substantial thermal rectification is observed even in the presence of edge roughness.Comment: 13 pages, 5 figures, slightly expanded from the published version on Nano Lett. with some additional note