N-M(In,Ga,Al)共掺(6,6)型闭口氧化锌纳米管场发射第一性原理研究

人工晶体学报, 2014, 43(6): 1509-1514.

N-M(In,Ga,Al)共掺(6,6)型闭口氧化锌纳米管场发射第一性原理研究

王欣 ^1, , 王发展 ^2, , 王哲 ^3, , 何银花 ^4, , 马姗 ^5, , 吴振 ^6,

1.西安建筑科技大学材料与矿资学院,西安710055

2.西安建筑科技大学材料与矿资学院,西安710055;西安建筑科技大学机电工程学院,西安710055

3.西安建筑科技大学材料与矿资学院,西安710055

4.西安建筑科技大学材料与矿资学院,西安710055

5.西安建筑科技大学机电工程学院,西安710055

6.西安建筑科技大学机电工程学院,西安710055

关键词：第一性原理 , ZnO纳米管 , 场致发射 , 共掺杂

First-principles Study on Field Emission Properties for (6,6) ZnO Nanotube Co-doped with N-M (In, Ga, Al)

Keywords： first-principle , ZnO nanotube , field emission , co-doped

运用以密度泛函理论为基础的第一性原理计算方法,研究了N-M(In,Ga,Al)共掺(6,6)型闭口氧化锌(ZnO)单壁纳米管的结构稳定性和场致发射特性.结果表明:共掺可增强体系帽端的稳定性;外加电场越大,各体系的态密度(DOS)分布越低,能隙和有效功函数越小,电荷向帽端聚集.DOS,最高占据分子轨道(HOMO)/最低未占据分子轨道(LUMO),Mulliken电荷和有效功函数分析结果一致表明,N-In共掺体系的场发射性能最优.

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N-M(In,Ga,Al)共掺(6,6)型闭口氧化锌纳米管场发射第一性原理研究

First-principles Study on Field Emission Properties for (6,6) ZnO Nanotube Co-doped with N-M (In, Ga, Al)

参考文献