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

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. 关键词： 碳纳米管 甲醛 硼原子取代掺杂 光学性能

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

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 ...