A comparison study on the electronic structures, lattice dynamics and thermoelectric properties of bulk silicon and silicon nanotubes

In order to investigate the mechanism of the electron and phonon transport in a silicon nanotube （SiNT）, the elec- tronic structures, the lattice dynamics, and the thermoelectric properties of bulk silicon （bulk Si） and a SiNT have been calculated in this work using density functional theory and Boltzmann transport theory. Our results suggest that the thermal conductivity of a SiNT is reduced by a factor of 1, while its electrical conductivity is improved significantly, although the Seebeck coefficient is increased slightly as compared to those of the bulk Si. As a consequence, the figure of merit （ZT） of a SiNT at 1200 K is enhanced by 12 times from 0.08 for bulk Si to 1.10. The large enhancement in electrical conductivity originates from the largely increased density of states at the Fermi energy level and the obviously narrowed band gap. The significant reduction in thermal conductivity is ascribed to the remarkably suppressed phonon thermal conductivity caused by a weakened covalent bonding, a decreased phonon density of states, a reduced phonon vibration frequency, as well as a shortened mean free path of phonons. The other factors influencing the thermoelectric properties have also been studied from the perspective of electronic structures and lattice dynamics.

Coronal multi-walled silicon nanotubes

By means of first-principles density functional theory （DFT） calculations and molecular dynamics （MD） simulations, a series of coronal multi- walled silicon nanotubes （MWSiNTs） without or with hydrogen terminations are systematically identified. Notably, coronal MWSiNTs, where the interaction between the walls is preferable through covalent bonds rather than weak interaction, show better stability than CNT-like SiNTs. Moreover, they exhibit good elasticity with small Young＇s modulus. The investigation of the electronic structure demonstrates that they present metallic characteristics, which is in striking contrast to bulk silicon. Thus, the MWSiNTs may find important applications in electronic devices.

Novel Silicon Nanotubes

Novel silicon nanotubes with inner-diameter of 60-80 nm was prepared using; hydrogen-added dechlorination of SiCl4 followed by chemical vapor deposition (CVD) on a NixMgyO catalyst. The TEM observation showed that the suitable reaction temperature is 973 K for the formation of silicon nanotubes. Most of silicon nanotubes have one open end and some have two closed ends. The shape of nanoscale silicon, however, isa micro-crystal type at 873 K, a rod or needle type at 993 K and an onion-type at 1023 K, respectively.

Structural feature and electronic property of an (8, 0) carbon-silicon carbide nanotube heterojunction

A supercell of a nanotube heterojunction formed by an （8, 0） carbon nanotube （CNT） and an （8, 0） silicon carbide nanotube （SiCNT） is established, in which 96 C atoms and 32 Si atoms are included. The geometry optimization and the electronic property of the heterojunction are implemented through the first-principles calculation based on the density functional theory （DFT）. The results indicate that the structural rearrangement takes place mainly on the interface and the energy gap of the heterojunction is 0.31 eV, which is narrower than those of the isolated CNT and the isolated SiCNT. By using the average bond energy method, the valence band offset and the conduction band offset are obtained as 0.71 and -0.03 eV, respectively.

Effects of substitution of group-V atoms for carbon or silicon atoms on optical properties of silicon carbide nanotubes

Silicon carbide nanotubes(SiCNTs) have broad application prospects in the field of micro-nanodevices due to their excellent physical properties. Based on first-principles, the difference between optical properties of SiCNTs where C atom or Si atom is replaced by group-V element is studied. The results show that the optical absorptions of SiCNTs doped by different elements are significantly different in the band of 600 nm–1500 nm. The differences in photoconductivity, caused by different doping elements, are reflected mainly in the band above 620 nm, the difference in dielectric function and refractive index of SiCNTs are reflected mainly in the band above 500 nm. Further analysis shows that SiCNTs doped with different elements change their band structures, resulting in the differences among their optical properties. The calculation of formation energy shows that SiCNTs are more stable when group-V element replaces Si atom, except N atom. These research results will be beneficial to the applications of SiC nanomaterials in optoelectronic devices and provide a theoretical basis for selecting the SiCNTs' dopants.

Silicon carbide nanotubes with special morphology prepared by super critical hydrothermal method and photoluminescence character

Silicon carbide nanotubes（SiCNTs） with special morphology synthesized by supercritical hydrothermal method at 470 C and 8 MPa have been reported in this paper.SiCNTs with special morphology were characterized by transmission electron microscopy（TEM） and high-resolution TEM（HRTEM）.There are two kinds of silicon carbide with special morphology：One is oval SiCNTs with small aspect ratio,the other is bamboo cone-shape structure.SiCNTs have been analyzed by fluorescence spectrometer.The results indicate that the SiCNTs have strong photoluminescence（PL） property.The SiCNTs with oval shape are one kind of intermediate state of growth process of nanotube.The growth mechanism of silicon nanotubes has been proposed based on experiment data.The investigations of growth mechanism of SiCNTs with bamboo structure show that the defect produced in the growth process play the important role in SiCNTs with special structure.

Capillary infiltration of liquid silicon in carbon nanotubes:A molecular dynamics simulation

In this work,by simplifying the nanopores of porous C/C preform with single-walled carbon nanotubes(SWCNT)or double-walled carbon nanotubes(DWCNTs),the infiltration of liquid Si in the SWCNTs and DWCNTs was studied by molecular dynamics(MD)simulations.As a result,a quantitative relationship between tube diameter and liquid Si infiltration rate was established,which has been successfully ap-plied to reproduce the available experiment result.The obtained relationship indicates that the capillary infiltration of liquid Si at the nanoscale still conforms to the classic Lucas-Washburn law,however,the liquid Si infiltration quickly stops in small tubes with a diameter of less than 3 nm due to an obvious contraction of the tube wall.This work may provide theoretical guidance for pore structure optimization of porous C/C preform to fabricate high-density C/SiC composites.

Electronic transport properties of the armchair silicon carbide nanotube

The electronic transport properties of the armchair silicon carbide nanotube（SiCNT） are investigated by using the combined nonequilibrium Green＇s function method with density functional theory.In the equilibrium transmission spectrum of the nanotube,a transmission valley of about 2.12 eV is discovered around Fermi energy,which means that the nanotube is a wide band gap semiconductor and consistent with results of first principle calculations. More important,negative differential resistance is found in its current voltage characteristic.This phenomenon originates from the variation of density of states caused by applied bias voltage.These investigations are meaningful to modeling and simulation in silicon carbide nanotube electronic devices.

Electronic transport properties of an (8,0) carbon/silicon-carbide nanotube heterojunction

A two-probe system of the heterojunction formed by an （8, 0） carbon nanotube （CNT） and an （8, 0） silicon carbide nanotube （SiCNT） was established based on its optimized structure. By using a method combining nonequilibrium Green＇s function （NEGF） with density functional theory （DFF）, the transport properties of the het-erojunction were investigated. Our study reveals that the highest occupied molecular orbital （HOMO） has a higher electron density on the CNT section and the lowest unoccupied molecular orbital （LUMO） mainly concentrates on the interface and the SiCNT section. The positive and negative threshold voltages are ＋1.8 and -2.2 V, respectively.