Using density functional theory calculations, we have investigated the mechanical properties and strain effects on the electronic structure and transport properties of molybdenum disulfide （MoS2） nanotubes. At a sim...Using density functional theory calculations, we have investigated the mechanical properties and strain effects on the electronic structure and transport properties of molybdenum disulfide （MoS2） nanotubes. At a similar diameter, an armchair nanotube has a higher Young＇s modulus and Poisson ratio than its zigzag counterpart due to the different orientations of Mo-S bond topologies. An increase in axial tensile strain leads to a progressive decrease in the band gap for both armchair and zigzag nanotubes. For armchair nanotube, however, there is a semiconductor-to-metal transition at the tensile strain of about 8%. For both armchair and zigzag nanotubes, the effective mass of a hole is uniformly larger than its electron counterpart, and is more sensitive to strain. Based on deformation potential theory, we have calculated the carrier mobilities of MoS2 nanotubes. It is found that the hole mobility is higher than its electron counterpart for armchair （6, 6） nanotube while the electron mobility is higher than its hole counterpart for zigzag （10, 0） nanotube. Our results highlight the tunable electronic properties of MoS2 nanotubes, promising for interesting applications in nanodevices, such as opto-electronics, photoluminescence, electronic switch and nanoscale strain sensor.展开更多
We present a systematic study of the effects of surfactants in the separation of single-walled carbon nanotubes （SWNTs） by density gradient ultracentrifugation （DGU）. Through analysis of the buoyant densities, lay...We present a systematic study of the effects of surfactants in the separation of single-walled carbon nanotubes （SWNTs） by density gradient ultracentrifugation （DGU）. Through analysis of the buoyant densities, layer positions, and optical absorbance spectra of SWNT separations using the bile salt sodium deoxycholate （DOC） and the anionic salt sodium dodecyl sulfate （SDS）, we clarify the roles and interactions of these two surfactants in yielding different DGU outcomes. The separation mechanism described here can also help in designing new DGU experiments by qualitatively predicting outcomes of different starting recipes, improving the efficacy of DGU and simplifying post-DGU fractionation.展开更多
文摘Using density functional theory calculations, we have investigated the mechanical properties and strain effects on the electronic structure and transport properties of molybdenum disulfide （MoS2） nanotubes. At a similar diameter, an armchair nanotube has a higher Young＇s modulus and Poisson ratio than its zigzag counterpart due to the different orientations of Mo-S bond topologies. An increase in axial tensile strain leads to a progressive decrease in the band gap for both armchair and zigzag nanotubes. For armchair nanotube, however, there is a semiconductor-to-metal transition at the tensile strain of about 8%. For both armchair and zigzag nanotubes, the effective mass of a hole is uniformly larger than its electron counterpart, and is more sensitive to strain. Based on deformation potential theory, we have calculated the carrier mobilities of MoS2 nanotubes. It is found that the hole mobility is higher than its electron counterpart for armchair （6, 6） nanotube while the electron mobility is higher than its hole counterpart for zigzag （10, 0） nanotube. Our results highlight the tunable electronic properties of MoS2 nanotubes, promising for interesting applications in nanodevices, such as opto-electronics, photoluminescence, electronic switch and nanoscale strain sensor.
基金Acknowledgements Part of this work was financially supported by Grant- in-Aid for Scientific Research （No. 22226006 and 19054003）, ＂Development of Nanoelectronic Device Technology＂ of New Energy and Industrial Technology Development Organization （NEDO）, and the Global Centers of Excellence （COE） Program ＂Global Center for Excellence for Mechanical Systems Innovation＂. P. Z. acknowledges a scholarship granted by the China Scholarship Council and G. L. acknowledges support from the NanoJapan program funded by the National Science Foundation.
文摘We present a systematic study of the effects of surfactants in the separation of single-walled carbon nanotubes （SWNTs） by density gradient ultracentrifugation （DGU）. Through analysis of the buoyant densities, layer positions, and optical absorbance spectra of SWNT separations using the bile salt sodium deoxycholate （DOC） and the anionic salt sodium dodecyl sulfate （SDS）, we clarify the roles and interactions of these two surfactants in yielding different DGU outcomes. The separation mechanism described here can also help in designing new DGU experiments by qualitatively predicting outcomes of different starting recipes, improving the efficacy of DGU and simplifying post-DGU fractionation.
