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本文采用第一性原理计算方法,研究了zigzag型石墨烯纳米带在边缘采用不同基团(包括氢原子、羟基、酮基、氢和羟基共同饱和)进行修饰后电子特性的改变,计算了能带结构、态密度和电荷差分密度.结果分析表明,不同基团修饰的影响本质上可归结于不同的边缘杂化方式.边缘sp~2杂化方式对GNRs体系内层原子的电子状态影响很小,没有改变zigzag-GNRs的金属性;而边缘sp~3杂化的体系在能带结构中打开了一个带隙,此带隙随纳米带宽度的增加而逐渐减小.其中GNRs-H_2体系和GNRs-H_2O体系发生了由金属性向半导体性的转变,而GNRs-O体系费米能级升高并且进入了导带,依然呈现金属性.利用这种边缘修饰非常易于调控GNRs的电子能带结构.
In this paper, the first-principles calculation method was used to study the electronic properties of zigzag-type graphene nanoribbons modified by different groups (including hydrogen atoms, hydroxyl groups, ketones, hydrogen and hydroxyl groups) Band structure, density of states and charge density.The results show that the influence of different group modification can be essentially attributed to different edge hybridization methods.The effect of edge sp ~ 2 hybridization on the electronic state of inner atoms of GNRs system is very significant Small, did not change the zigzag-GNRs of the metal; and edge sp ~ 3 hybrid system in the band structure opened a bandgap, the bandgap with the increase of the nanoribbon width decreases.Which GNRs-H_2 system And GNRs-H 2 O system transition from metallic to semiconducting, while the GNRs-O system Fermi level increased and into the conduction band, still showing metallicity.Using this edge modification is very easy to control the electron band of GNRs structure.