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 ...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.展开更多
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 n...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.展开更多
Solar cells that combine single-crystalline silicon （Si） with graphene （G） have been widely researched in order to develop next-generation photovoltaic devices. However, the power conversion efficiency （PCE） of ...Solar cells that combine single-crystalline silicon （Si） with graphene （G） have been widely researched in order to develop next-generation photovoltaic devices. However, the power conversion efficiency （PCE） of G/Si solar cell without chemical doping is commonly low due to the relatively high resistance of graphene. In this work, through combining graphene with carbon nanotube （CNT） networks, we fabricated three kinds of hybrid nanocarbon film/Si heterojunction solar cells in order to increase the PCE of the graphene based Si solar cell. We investigated the characteristics of different nanocarbon film/Si solar cells and found that their performance depends on the heterojunctions. Specifically, a doping-free G-CNT/Si solar cell demonstrated a high PCE of 7.9%, which is nearly equal to the combined value of two individuals （G/Si and CNT/Si）. This high efficiency is attributed to the synergistic effect of graphene and CNTs, and can be further increased to 9.1% after applying a PMMA antireflection coating. This study provides a potential way to further improve the Si based heterojunction solar cells.展开更多
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...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.展开更多
Three kinds of Al2O3- Si- C matrix specimens were prepared using tabular corundum powder and Si powder as starting materials,ultrafine flake graphite,nano carbon black,and carbon nanotubes as carbon sources,respective...Three kinds of Al2O3- Si- C matrix specimens were prepared using tabular corundum powder and Si powder as starting materials,ultrafine flake graphite,nano carbon black,and carbon nanotubes as carbon sources,respectively,to research the effect of micro or nano carbon materials on structure and morphology of formed Si C crystals. The specimens were fired at 1 000,1 200 and 1 400℃ for 3 h in carbon-embedded condition,respectively.The phase composition was studied by XRD and the crystal morphology of Si C was investigated by FESEM. The results show that：（ 1） the amount of Si C increases with the firing temperature rising;（ 2） the in-situ reaction mechanism and the formed Si C crystal morphology vary with carbon source： carbon nanotubes are generally converted into Si C whiskers by carbon nanotubes-confined reaction; Si and nano carbon black react to nucleate quickly,and the nucleated Si C crystals grow evenly in all directions forming Si C particles; Si C whiskers are produced from edge to internal of ultrafine flake graphite.展开更多
Multi-walled carbon nanotubes （MWNTs） were coated with nanometer sized SiC layer by magnetron sputtering, and their corrosion resistances in oxygen and gaseous silicon were studied, respectively. X-ray diffraction ...Multi-walled carbon nanotubes （MWNTs） were coated with nanometer sized SiC layer by magnetron sputtering, and their corrosion resistances in oxygen and gaseous silicon were studied, respectively. X-ray diffraction （XRD） reveals that the as-coated MWNTs are comprised of the amorphous SiC and the phase could transfer from amorphous to polycrystalline SiC by annealing at 1360 °C. Scanning electron microscopy （SEM） observation indicates that SiC nanoparticles are uniformly coated on the MWNTs, forming a continuous SiC coating. Thermogravimetric analysis （TGA） confirms that the onset temperature of oxidation increases from 540 to 700 ~C with the SiC coating. The morphologies of non-coated and SiC-coated MWNTs after corrosion by oxygen and gaseous silicon were also characterized by SEM. The results revealed that SiC coating could protect MWNTs from the corrosion with qaseous silicon effectivelv.展开更多
A hierarchical metal-free catalyst consisting of nitrogen-doped carbon nanotubes decorated onto a silicon carbide (N-CNTs/SiC) macroscopic host structure was prepared. The influence of N-CNTs incorporation on the phys...A hierarchical metal-free catalyst consisting of nitrogen-doped carbon nanotubes decorated onto a silicon carbide (N-CNTs/SiC) macroscopic host structure was prepared. The influence of N-CNTs incorporation on the physical properties of the support was evaluated using different characterization techniques. The catalyst was tested as a metal-free catalyst in the selective oxidation of H2S and steam-free dehydrogenation of ethylbenzene. The N-CNTs/SiC catalyst exhibited extremely good desulfurization performance compared to a Fe2O3/SiC catalyst under less conducive reaction conditions such as low temperature, high space velocity, and a low O2-to-H2S molar ratio. For the dehy-drogenation of ethylbenzene, a higher dehydrogenation activity was obtained with the N-CNTs/SiC catalyst compared to a commercial K-Fe/Al2O3 catalyst. The N-CNTs/SiC catalyst also displayed good stability as a function of time on stream for both reactions, which was attributed to the strong anchoring of the nitrogen dopant in the carbon matrix. The extrudate shape of the SiC support allowed the direct macroscopic shaping of the catalyst for use in a conventional fixed-bed reactor without the problems of catalyst handling, transportation, and pressure drop across the catalyst bed that are encountered with nanoscopic carbon-based catalysts.展开更多
基金supported by the National Defense Pre-research Foundation of China (Grant No 9140A08060407DZ0103)
文摘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.
基金supported by the Pre-Research Foundation from the National Ministries and Commissions(No.51308040203)
文摘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.
基金Project supported by the National Key R&D Program of China(Grant No.2018YFA0208402)the National Basic Research Program of China(Grant No.2012CB932302)+1 种基金the National Natural Science Foundation of China(Grant Nos.11634014,51172271,and 51372269)the Strategic Priority Research Program of the Chinese Academy of Sciences(Grant No.XDA09040202)
文摘Solar cells that combine single-crystalline silicon （Si） with graphene （G） have been widely researched in order to develop next-generation photovoltaic devices. However, the power conversion efficiency （PCE） of G/Si solar cell without chemical doping is commonly low due to the relatively high resistance of graphene. In this work, through combining graphene with carbon nanotube （CNT） networks, we fabricated three kinds of hybrid nanocarbon film/Si heterojunction solar cells in order to increase the PCE of the graphene based Si solar cell. We investigated the characteristics of different nanocarbon film/Si solar cells and found that their performance depends on the heterojunctions. Specifically, a doping-free G-CNT/Si solar cell demonstrated a high PCE of 7.9%, which is nearly equal to the combined value of two individuals （G/Si and CNT/Si）. This high efficiency is attributed to the synergistic effect of graphene and CNTs, and can be further increased to 9.1% after applying a PMMA antireflection coating. This study provides a potential way to further improve the Si based heterojunction solar cells.
基金supported by the National Natural Science Foundation of China (Nos.U20A20242,51972312,and 52188101).The MD simulations are performed on TianHe-1 (A)at the National Supercomputer Center in Tianjin.
文摘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.
基金financially supported by National Basic Research Program of China ( 973 Program , 2012CB722702 )
文摘Three kinds of Al2O3- Si- C matrix specimens were prepared using tabular corundum powder and Si powder as starting materials,ultrafine flake graphite,nano carbon black,and carbon nanotubes as carbon sources,respectively,to research the effect of micro or nano carbon materials on structure and morphology of formed Si C crystals. The specimens were fired at 1 000,1 200 and 1 400℃ for 3 h in carbon-embedded condition,respectively.The phase composition was studied by XRD and the crystal morphology of Si C was investigated by FESEM. The results show that：（ 1） the amount of Si C increases with the firing temperature rising;（ 2） the in-situ reaction mechanism and the formed Si C crystal morphology vary with carbon source： carbon nanotubes are generally converted into Si C whiskers by carbon nanotubes-confined reaction; Si and nano carbon black react to nucleate quickly,and the nucleated Si C crystals grow evenly in all directions forming Si C particles; Si C whiskers are produced from edge to internal of ultrafine flake graphite.
文摘Multi-walled carbon nanotubes （MWNTs） were coated with nanometer sized SiC layer by magnetron sputtering, and their corrosion resistances in oxygen and gaseous silicon were studied, respectively. X-ray diffraction （XRD） reveals that the as-coated MWNTs are comprised of the amorphous SiC and the phase could transfer from amorphous to polycrystalline SiC by annealing at 1360 °C. Scanning electron microscopy （SEM） observation indicates that SiC nanoparticles are uniformly coated on the MWNTs, forming a continuous SiC coating. Thermogravimetric analysis （TGA） confirms that the onset temperature of oxidation increases from 540 to 700 ~C with the SiC coating. The morphologies of non-coated and SiC-coated MWNTs after corrosion by oxygen and gaseous silicon were also characterized by SEM. The results revealed that SiC coating could protect MWNTs from the corrosion with qaseous silicon effectivelv.
基金financially supported by a European project (FREECATS) under a contract number NMP-2011-2.2-4 "Novel materials for replacement of strategic or scarce raw materials"
文摘A hierarchical metal-free catalyst consisting of nitrogen-doped carbon nanotubes decorated onto a silicon carbide (N-CNTs/SiC) macroscopic host structure was prepared. The influence of N-CNTs incorporation on the physical properties of the support was evaluated using different characterization techniques. The catalyst was tested as a metal-free catalyst in the selective oxidation of H2S and steam-free dehydrogenation of ethylbenzene. The N-CNTs/SiC catalyst exhibited extremely good desulfurization performance compared to a Fe2O3/SiC catalyst under less conducive reaction conditions such as low temperature, high space velocity, and a low O2-to-H2S molar ratio. For the dehy-drogenation of ethylbenzene, a higher dehydrogenation activity was obtained with the N-CNTs/SiC catalyst compared to a commercial K-Fe/Al2O3 catalyst. The N-CNTs/SiC catalyst also displayed good stability as a function of time on stream for both reactions, which was attributed to the strong anchoring of the nitrogen dopant in the carbon matrix. The extrudate shape of the SiC support allowed the direct macroscopic shaping of the catalyst for use in a conventional fixed-bed reactor without the problems of catalyst handling, transportation, and pressure drop across the catalyst bed that are encountered with nanoscopic carbon-based catalysts.
