| 磷掺杂半导体单壁碳纳米管电子结构的第一性原理研究 |
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| 引用本文： | 郭小刚,王蓉,安博.磷掺杂半导体单壁碳纳米管电子结构的第一性原理研究[J].河南科学,2014(11):2263-2266. |
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| 作者姓名： | 郭小刚 王蓉 安博 |
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| 作者单位： | 铜川职业技术学院机电系,陕西铜川,727031 |
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| 摘 要： | 采用基于密度泛函理论的第一性原理,研究了掺磷(P)单壁碳纳米管(SWCNT)的电子结构性质.结果表明,引入掺杂原子可显著改变SWCNT费米能级附近的能带结构,掺杂SWCNT的电子态密度(DOS)向低能端移动,其最高分子占据轨道(HOMO)与最低分子非占据轨道(LUMO)间的能隙减小,掺杂的磷原子比碳原子多出的电子更容易从价带向导带跃迁.
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| 关 键 词： | 单壁碳纳米管 第一性原理 P掺杂 态密度 |
A First-principles Study on Electronic Structures of(10,0)Single-walled Carbon Nanotubes Doped with P |
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| Guo Xiaogang,Wang Rong,An Bo.A First-principles Study on Electronic Structures of(10,0)Single-walled Carbon Nanotubes Doped with P[J].Henan Science,2014(11):2263-2266. |
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| Authors: | Guo Xiaogang Wang Rong An Bo |
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| Institution: | (Mechanical and Electronic Department, Tongchuan Vocational and Technical College, Tongchuan 727031, Shaanxi China) |
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| Abstract: | The influence of P doped single-walled carbon nanotubes＇（SWCNT）electronic structure is investigatedthrough the calculations of DMol3 software package based on density functional theory（DFT）. The results indicatethat the doped atoms have evident effect on the structure of energy band at fermi level;the peak position of P dopedSWCNTs＇ electron density of states（DOS）shifts to low energy position;P atoms cause the decrement of LUMO-HOMO gap;the extra electron from P atom is more easily transmitted from valence band to conduction band thanthe electron from C atom. |
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| Keywords: | single-walled carbon nanotube first-principles P doped electron density of states(DOS) |
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