Non-covalent functionalization of monolayer MoS2 with carbon nanotubes:Tuning electronic structure and photocatalytic activity
Carbon nanotubes(CNTs)/two-dimensional transition metal dichalcogenides(MX2)hybrids have shown unique physical properties,making them promising materials for various applications ranging from photocatalysis to solar energy conversion.Understanding the interfacial interactions is highly desirable for designing these hybrids having excellent performance.Here we systematically study the interfacial interaction in single-wall CNT/monolayer MoS2 hybrids and its effects on electronic and optical properties by first-principles calculations.It is found that CNT is interacted non-covalently with monolayer MoS2 forming van der Waals heterostructures,and their interfacial interaction is closely related to tube diameter.In these hybrids,interestingly,MoS2 gaining or losing electrons depends also on tube diameter:(3,0)CNT would gain some electrons from MoS2,whereas other CNTs lose some electrons.The small band gap makes these hybrids having a strong optical absorption in visible light region.The type-Ⅱ,staggered,band alignment in CNT/MoS2 hybrids can facilitate the separation of photoexcited electrons and holes,improving the photocatalytic activity.Moreover,the CNTs are not only an effective sensitizer,but also a highly active co-catalyst in hybrids.These results have revealed the mechanism of enhanced photocatalytic performance of CNT/MoS2 hybrids observed in experiments,and help for developing highly efficient carbon nanomaterial-based nanophotocatalysts.
Carbon Nanotube Monolayer MoS2 electronic structure Photocatalytic performance Tube diameter First-Principles
Zhaogang Zhang Wei-Qing Huang Zhong Xie Wangyu Hu Ping Peng Gui-Fang Huang
School of Physics and Electronics,Hunan University,Changsha 410082,China;College of Physics Science School of Physics and Electronics,Hunan University,Changsha 410082,China School of Materials Science and Engineering,Hunan University,Changsha 410082,China
国内会议
第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018)
太原
英文
129-148
2018-05-01（万方平台首次上网日期，不代表论文的发表时间）