碳掺杂硼氮纳米管电子场发射的第一性原理研究  

First principles study of electron field emission from the system of BN nano tuber capped and doped with carbon atom

作　　者：陈国栋[1] 王六定[1] 安博[1] 杨敏[1] 

机构地区：[1]西北工业大学应用物理系,西安710072

出　　处：《物理学报》2009年第F06期254-258,共5页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:50771082;60776822);西北工业大学研究生创业种子基金(批准号:200863)资助的课题~~

摘　　要：对闭口硼氮纳米管(BNNT)顶层掺碳体系,运用第一性原理研究了电子场发射性能.结果表明,掺碳的BNNT体系电子结构变化显著;外电场愈强,体系态密度向低能端移动幅度愈大,且最高占据分子轨道(HOMO)/最低未占据分子轨道(LUMO)能隙愈小.体系态密度和局域态密度,HOMO和LUMO及其能隙分析一致表明,各种碳掺杂体系中CeqBNNT的场发射性能最佳.The electron field emission performances of BN nano tube （BNNT） capped and doped with one carbon atom are investigated through the first principles calculations. The results show that the electronic structures of the systems change obviously. The shift of margin of the density of states （DOS） towards low energy position increases as the applied electric field and the highest occupied molecular orbital （HOMO）-lowest unoccupied molecular orbital （LUMO） gap decrease. The analyses of DOS, local DOS,HOMO, LUMO and their gap consistently indicate that CeqBNNT system is more propitious to the electron field emission than other systems.

关 键 词：硼氮纳米管 碳掺杂 第一性原理 

分 类 号：O481[理学—固体物理]