A first principles study on organic molecule encapsulated boron nitride nanotubes.
A first principles study on organic molecule encapsulated boron nitride nanotubes.
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DOI：
10.1063/1.2901026
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发表时间：
2008-04
期刊：
影响因子：
--
通讯作者：
Wei He;Zhenyu Li;Jinlong Yang;Jianbo Hou
中科院分区：
文献类型：
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作者：
Wei He;Zhenyu Li;Jinlong Yang;Jianbo Hou
利用密度泛函理论研究了掺杂有机分子的氮化硼纳米管（BNNTs）的电子结构。亲电分子在氮化硼纳米管靠近价带边的宽禁带中引入受主态，使得掺杂体系成为p型半导体。然而，对于典型的亲核有机分子封装，仅观察到深占据分子态，未观察到浅施主态。从氮化硼纳米管到亲电分子存在显著的电子转移，而亲核分子与氮化硼纳米管之间的电荷转移可忽略不计。当亲电分子和亲核分子都被封装在同一氮化硼纳米管中时，两种分子之间会发生大量电荷转移。由此产生的小能隙可极大地改变体系的输运和光学性质。
The electronic structures of boron nitride nanotubes (BNNTs) doped with organic molecules are investigated using density functional theory. An electrophilic molecule introduces acceptor states in the wide gap of BNNT close to the valence band edge, which makes the doped system a p-type semiconductor. However, with typical nucleophilic organic molecules encapsulation, only deep occupied molecular states but no shallow donor states are observed. There is a significant electron transfer from a BNNT to an electrophilic molecule, while the charge transfer between a nucleophilic molecule and a BNNT is negligible. When both electrophilic and nucleophilic molecules are encapsulated in the same BNNT, a large charge transfer between the two kinds of molecules occurs. The resulting small energy gap can strongly modify the transport and optical properties of the system.