铝硅磷掺杂碳纳米锥场发射性质的理论研究

采用第一原理密度泛函理论方法，分别研究了铝、硅和磷原子掺杂碳纳米锥的几何结构和电子结构，进而研究其场发射特性．计算结果表明：与纯碳纳米锥相比，铝和硅原子掺杂对其场发射性能的提升意义不大，磷原子易于掺杂在碳纳米锥顶部，引起其费米能级附近最高占据分子轨道明显提升，功函数和离化能降低．计算结果表明，磷掺杂碳纳米锥体系是较好的场发射材料．

Theory Calculations on Electronic and Field Emission Properties of Aluminum-, Silicon- and Phosphorus-doped Carbon Nanocones

Using first-principles density functional theory, we have investigated the electronic and field emission properties of carbon nanocones （CNCs） doped with aluminum, silicon or phosphorus, respectively. Compared with pure CNCs, aluminum and silicon doped CNCs exhibit poor field emission properties. Phosphorus atom tends to doped on the top of CNCs ,which can improve the highest occupied molecular orbital of Fermi level, and reduce the work function and ionization potential. Our findings suggest that P-doped CNCs can be used as a candidate for cold-emission electron sources.