氮原子吸附锯齿型石墨烯纳米带第一原理研究

First principle calculations of nitrogen atom adsorbed graphene nanoribbons with zigzag edges

利用基于密度泛函理论的第一原理,对在锯齿型石墨烯纳米带上吸附氮原子的体系进行了详细计算。结果表明氮原子易吸附在纳米带的边缘。同时,计算还表明氮原子吸附对锯齿型石墨烯纳米带的电子结构影响很大。当氮原子吸附在纳米带的边缘时,纳米带费米面附近的电子态密度增加,说明纳米带的导电性将得到增强。这说明通过掺杂的方式制备具有新颖的物理和器件特性的一维纳米结构是可能的。

Using first principle based on density functional theory,calculations have been performed for nitrogen-adsorbed graphene nanoribbons with zigzag edges（ZGNRs）.The results demonstrate that the nitrogen atom energetically prefers to be adsorbed at the nanoribbons edge.It is also exhibited that the electronic properties of ZGNRs can be affected strongly through the adsorption of nitrogen atom.When nitrogen atom is adsorbed on the ZGNR edge,the density of states near the Fermi level is increased.Therefore,their electric conductivity will be enhanced probably.It suggests the possibility to make one-dimensional doped structures with novel physical and device characteristics.