化学掺杂Armchair石墨纳米带的第一性原理研究

人工晶体学报, 2011, 40(1): 48-52.

化学掺杂Armchair石墨纳米带的第一性原理研究

李昭宁 ^1, , 王六定 ^2, , 王小冬 ^3, , 席彩萍 ^4, , 沈中元 ^5, , 赵景辉 ^6, , 吴宏景 ^7,

1.西北工业大学理学院,西安,710129

2.西北工业大学理学院,西安,710129

3.西北工业大学理学院,西安,710129

4.西北工业大学理学院,西安,710129

5.西北工业大学理学院,西安,710129

6.西北工业大学理学院,西安,710129

7.西北工业大学理学院,西安,710129

基金项目: 国家自然科学基金(50771082;60776822)

关键词：化学掺杂 , 石墨纳米带 , 第一性原理

First-Principles Study on Chemical-doped Graphene Nanoribbons with Armchair Edges

本文利用第一性原理研究了化学掺杂(N和B)对Armchair石墨纳米带(AGNR)电子性质的影响.结果发现:N和B原子有不同的最佳掺杂位置,掺杂使AGNR分别成为n型或P型半导体.纳米带宽度不同时,掺杂对AGNR电子结构如能级、能隙、轨道分布等有不同影响.

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化学掺杂Armchair石墨纳米带的第一性原理研究

First-Principles Study on Chemical-doped Graphene Nanoribbons with Armchair Edges

参考文献