A comparative theoretical study on the electrical and nonlinear optical properties of Li atom adsorbed on AlN and BN single-walled nanotubes

作者：Hou, Na^*; Wu, Yuan-Yuan; Wei, Qing; Liu, Xiao-Li; Ma, Xiao-Juan; Zhang, Min; Zhang, Jing-Juan; Wang, Bing-Qiang; Wu, Hai-Shun

来源：Journal of Molecular Modeling, 2017, 23(10): 286.

DOI：10.1007/s00894-017-3460-3

• Nanotube
• Electrides
• Nonlinear optics
• First hyperpolarizability

The geometrical structures, electrical properties, and nonlinear optical (NLO) properties of AlNNT-Li and BNNT-Li nanotube systems were investigated by means of the density functional theory (DFT) method. Frontier molecular orbitals and density of states analyses show that adsorption of the Li atom can significantly narrow the wide HOMO-LUMO gaps of pure AlNNT and BNNT. The results reveal that AlNNT-Li and BNNT-Li systems containing diffuse excess electrons can be regarded as inorganic electrides. The formation of diffuse excess electrons leads to a decrease in transition energies, thereby increasing the first hyperpolarizabilities (beta(0)) of AlNNT-Li and BNNT-Li. This work may contribute to the development of potential high-performance NLO materials.

• 出版日期2017-10
• 单位山西师范大学