Yuan Tang-Mi, Liu Shao-Li, Liu Zhen-Bo, Wang Xiao, Li Wen-Zuo, Cheng Jian-Bo, Li Qing-Zhong
College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People's Republic of China.
J Mol Model. 2018 Jul 14;24(8):205. doi: 10.1007/s00894-018-3750-4.
Aluminum nitride nanotubes (AlNNTs) doped by the excess electron, e@AlNNT and M@N-AlNNT (M = Li, Na, K), have been designed and their geometrical, electronic, and nonlinear optical (NLO) properties have been explored theoretically. The results showed that the excess electron narrows the energy gap between HOMO and LUMO values (E) of the doped systems in the range of 3.42-5.37 eV, which is due to a new energy level HOMO formed for the doped excess electron, with higher energy than the original HOMO of AlNNT. Importantly, the doped excess electron considerably increases the first hyperpolarizability (β) from 130 a.u. of the undoped AlNNT to 646 a.u. for e@AlNNT, 2606 a.u. for Li@N-AlNNT, while 1.14 × 10 a.u. for Na@N-AlNNT, and 1.37 × 10 a.u. for K@N-AlNNT. The enormous β values for Na@N-AlNNT and K@N-AlNNT are attributed to the low transition energy. These results demonstrate that AlNNTs are a promising material in high-performance NLO nanomaterials for electronic devices.
设计了由过剩电子掺杂的氮化铝纳米管（AlNNTs），即e@AlNNT和M@N-AlNNT（M = Li、Na、K），并从理论上探究了它们的几何、电子和非线性光学（NLO）性质。结果表明，过剩电子使掺杂体系的最高已占分子轨道（HOMO）和最低未占分子轨道（LUMO）值之间的能隙（E）在3.42 - 5.37电子伏特范围内变窄，这是由于掺杂的过剩电子形成了一个新的能级HOMO，其能量高于AlNNT原来的HOMO。重要的是，掺杂的过剩电子使第一超极化率（β）大幅增加，从未掺杂AlNNT的130原子单位增加到e@AlNNT的646原子单位、Li@N-AlNNT的2606原子单位，而Na@N-AlNNT为1.14×10原子单位，K@N-AlNNT为1.37×10原子单位。Na@N-AlNNT和K@N-AlNNT的巨大β值归因于低跃迁能。这些结果表明，AlNNTs在用于电子器件的高性能NLO纳米材料中是一种很有前景的材料。
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