硼、氮原子的掺杂对单个苯环的电子结构与传输特性的影响
Impact on the Electronic Structure and Electronic Transmission characteristic of Benzene by B and N Atoms Intermingle

采用基于密度泛涵理论的第一性原理和非平衡格林函数方法研究了硼、氮原子的掺杂对于苯环的电子结构与电子传输特性的影响．结果显示硼、氮原子的掺杂明显改变了C32分子的电子结构和电子传输特性特性，硼原子的掺杂明显增强了苯环的电子传输特性，而氮原子的掺杂却明显降低了苯环的电子传输特性．同时分析了产生这些现象的原因．计算结果还显示随着外加偏压的增大，苯环的电子传输性能逐渐减弱．
Abstract: The DFT and the NEGF based on the first theory were used to study the impact on the electronic structure and electronic transmission characteristic of the Benzene by B and N atoms intermingle. The results showed that B atom intermingle increases Benzene’s electronic transmission ability, while N atom intermingle decreases Benzene’s electronic transmission ability. The results also showed that Benzene’s electronic transmission ability gets with Bias Voltage getting bigger and bigger.