硼掺杂单壁碳纳米管吸附甲醛的电子结构和光学性能研究

张丽娟; 胡慧芳; 王志勇; 魏燕; 贾金凤

物理学报

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张丽娟, 胡慧芳, 王志勇, 魏燕, 贾金凤. 2010: 硼掺杂单壁碳纳米管吸附甲醛的电子结构和光学性能研究, 物理学报, 59(1): 527-531.

引用本文:

张丽娟, 胡慧芳, 王志勇, 魏燕, 贾金凤. 2010: 硼掺杂单壁碳纳米管吸附甲醛的电子结构和光学性能研究, 物理学报, 59(1): 527-531.

Zhang Li-Juan, Hu Hui-Fang, Wang Zhi-Yong, Wei Yan, Jia Jin-Feng. 2010: Study on the electronic structure and optical properties of B-doped single-walled carbon nanotubes for formaldehyde adsorption, Acta Physica Sinica, 59(1): 527-531.

Citation:

硼掺杂单壁碳纳米管吸附甲醛的电子结构和光学性能研究

湖南大学物理与微电子科学学院,长沙,410082

Study on the electronic structure and optical properties of B-doped single-walled carbon nanotubes for formaldehyde adsorption

摘要: 应用基于第一性原理的密度泛函理论研究了硼原子取代掺杂的(8,0)碳纳米管吸附甲醛气体分子的束缚能、电子结构以及光吸收和反射性质.研究发现,硼原子掺杂的碳纳米管对甲醛气体具有较强的敏感性,其束缚能大大增加,电荷转移更加显著,吸收峰和反射峰增多,峰值减小,且在低能区发生蓝移现象,在能量约为17.2 eV处均出现一特征峰.对计算结果进行了讨论,期望利用硼掺杂碳管来制作检测甲醛的纳米传感器和光电器件.
- 碳纳米管 /
- 甲醛 /
- 硼原子取代掺杂 /
- 光学性能
Abstract: The binding energy, electronic structures, optical absorption and reflection spectra of the formaldehyde (HCHO) adsorption on B-doped single-walled (8, 0) carbon nanotubes have been investigated using density functional theory based on first principles. The calculated results show that the B-doped SWCNT is sensitive to HCHO, the binding energy increases, peaks in absorption and reflection spectra increase, the peak height decreases and shows blue shift in the lower energy region, and there appears a distinct peak in HCHO adsorption on B-doped carbon nanotubes at the energy of E = 17.2 eV. The results have been discussed theoretically. B-doped single-walled carbon nanotubes are expected to be used to design sensors and photoelectric device for monitoring formaldehyde.

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硼掺杂单壁碳纳米管吸附甲醛的电子结构和光学性能研究

湖南大学物理与微电子科学学院,长沙,410082

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摘要: 应用基于第一性原理的密度泛函理论研究了硼原子取代掺杂的(8,0)碳纳米管吸附甲醛气体分子的束缚能、电子结构以及光吸收和反射性质.研究发现,硼原子掺杂的碳纳米管对甲醛气体具有较强的敏感性,其束缚能大大增加,电荷转移更加显著,吸收峰和反射峰增多,峰值减小,且在低能区发生蓝移现象,在能量约为17.2 eV处均出现一特征峰.对计算结果进行了讨论,期望利用硼掺杂碳管来制作检测甲醛的纳米传感器和光电器件.

English Abstract

Study on the electronic structure and optical properties of B-doped single-walled carbon nanotubes for formaldehyde adsorption

湖南大学物理与微电子科学学院,长沙,410082

Keywords:

Abstract: The binding energy, electronic structures, optical absorption and reflection spectra of the formaldehyde (HCHO) adsorption on B-doped single-walled (8, 0) carbon nanotubes have been investigated using density functional theory based on first principles. The calculated results show that the B-doped SWCNT is sensitive to HCHO, the binding energy increases, peaks in absorption and reflection spectra increase, the peak height decreases and shows blue shift in the lower energy region, and there appears a distinct peak in HCHO adsorption on B-doped carbon nanotubes at the energy of E = 17.2 eV. The results have been discussed theoretically. B-doped single-walled carbon nanotubes are expected to be used to design sensors and photoelectric device for monitoring formaldehyde.

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硼掺杂单壁碳纳米管吸附甲醛的电子结构和光学性能研究

Study on the electronic structure and optical properties of B-doped single-walled carbon nanotubes for formaldehyde adsorption

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硼掺杂单壁碳纳米管吸附甲醛的电子结构和光学性能研究

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Study on the electronic structure and optical properties of B-doped single-walled carbon nanotubes for formaldehyde adsorption

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