Theoretical Prediction of Electronic Structure and Carrier Mobility in Single-walled MoS2 Nanotubes

• 作 者: JinXiao[1]MengqiuLong[1]XinmeiLi[1]HuiXu[1]HanHuang[1]YongliGao[2]
• 机 构: Institute of Super-microstructure and Ultrafast Process in Advanced Materials(ISUPAM),School of Phys
• 出 处: 第十二届全国量子化学会议
• 发表日期: 2014年期

　　We have investigated the electronic structure and carrier mobility of armchair and zigzag single-walled MoS2 nanotubes using density functional theory combined with Boltzmann transport method with relaxation time approximation.It is shown that armchair nanotubes are indirect bandgap semiconductors,while zigzag nanotubes are direct ones.The band gaps of single-walled MoS2 nanotubes are along with the augment of their diameters.For armchair nanotubes(5≤Na≤14),the hole mobility raise from 98.62~740.93 cm2V-1s-1 at room temperature,which is about six times of the electron mobility.For zigzag nanotubes(9≤Na≤15),the hole mobility is 56.61~91.32 cm2V-1s-1 at room temperature,which is about half of the electron mobility.