内蒙古师范大学学报（自然科学汉文版）
內矇古師範大學學報（自然科學漢文版）
내몽고사범대학학보（자연과학한문판）
JOURNAL OF INNER MONGOLIA NORMAL UNIVERSITY(NATURAL SCIENCE EDITION)
2014年
6期
711-714
,共4页
氮掺杂%碳化硅纳米管%电子场发射%第一性原理
氮摻雜%碳化硅納米管%電子場髮射%第一性原理
담참잡%탄화규납미관%전자장발사%제일성원리
doped nitrogen atom%silicon carbide nanotubes%electron field emission%first-principles
运用第一性原理研究了氮掺杂对碳化硅纳米管场发射性能影响。计算结果表明，在外加电场作用下，体系的态密度均向低能端移动，赝能隙及最高占据分子轨道/最低未占据分子轨道能隙减小，且 Mulliken 电荷在帽端聚集程度增加。态密度、最高占据分子轨道/最低未占据分子轨道能隙及 Mulliken 电荷分析表明，氮掺杂改善了碳化硅纳米管的场发射性能，且 N替代顶层五元环中 Si原子体系场发射性能最优。
運用第一性原理研究瞭氮摻雜對碳化硅納米管場髮射性能影響。計算結果錶明，在外加電場作用下，體繫的態密度均嚮低能耑移動，贗能隙及最高佔據分子軌道/最低未佔據分子軌道能隙減小，且 Mulliken 電荷在帽耑聚集程度增加。態密度、最高佔據分子軌道/最低未佔據分子軌道能隙及 Mulliken 電荷分析錶明，氮摻雜改善瞭碳化硅納米管的場髮射性能，且 N替代頂層五元環中 Si原子體繫場髮射性能最優。
운용제일성원리연구료담참잡대탄화규납미관장발사성능영향。계산결과표명，재외가전장작용하，체계적태밀도균향저능단이동，안능극급최고점거분자궤도/최저미점거분자궤도능극감소，차 Mulliken 전하재모단취집정도증가。태밀도、최고점거분자궤도/최저미점거분자궤도능극급 Mulliken 전하분석표명，담참잡개선료탄화규납미관적장발사성능，차 N체대정층오원배중 Si원자체계장발사성능최우。
The first—principles were performed to calculate the electron field emission properties of N—doped capped single—walled silicon carbide nanotubes.The results show that under the applied electric field,N—doped changes the electronic structure of pristine silicon carbide nanotubes,the Pseudo gap and the energy gap between the lowest unoccupied molecular orbital and the highest occupied molecular orbital decreases drastically.Meanwhile the Mulliken electrons congregate to the capped side.The investigations of the energy gap between the lowest unoccupied molecular orbital and the highest occupied molecular orbital and Mulliken population analysis indicate that the doped systems are more excellent on field emission prop—erties than the pristine silicon carbide nanotubes,especially the system in which Si is substituted by N.
