封装钠的硼氮纳米管在垂直构型下场发射的第一性原理研究

采用密度泛函形式化的自洽方法模拟了纯的硼氮纳米管和封装钠的硼氮纳米管在垂直于管轴的电场作用下的场发射. 发现硼氮纳米管封装钠之后的近自由电子态参与场发射并表现出很强的发射特性.通过分析场发射总能量分布曲线的特征，探索近自由电子态对于场发射的作用和场发射电流对于外电场的响应. 发现在垂直管轴的发射构型下，场发射具有很灵敏的电场响应度，这是与硼氮纳米管中近自由电子态的特殊分布取向有关.

First-principles Study of Field Emissions from Natrium-Encapsulated Boron-Nitride Nanotube in a Perpendicular Geometry

The field emission from pure boron-nitride nanotube and boron-nitride nanotube encapsu-lated with natrium atoms with the electric field perpendicular to the axis of nanotubes is simulated based on a self-consistent method using the density-functional formalism. It has been found that the nearly-free-electron states in boron-nitride nanotube would perform very well in field emissions after natrium atom encapsulation. The characters of total en-ergy distribution curves are analyzed to seek the function of nearly-free-electron states in the field emission, with special attention to response of the emission current to the external electric field. At last, the perpendicular emission geometry is found to possess a very sensi-tive response degree which is supposed to be related to specific expansion orientation of the nearly-free-electron states in this system.