论文标题
氮气量的准粒子能隙
Nitrogen-tailored quasiparticle energy gaps of polyynes
论文作者
论文摘要
Polyyne是一种碳的SP1杂交线性同素同素同素同素同素同质量，具有可调的准粒子能隙，取决于终止的化学终结组以及链长。以前，利用氮掺杂来调整各种碳的多种同素型的特性。但是，氮掺杂如何量身定制多扬的性质仍未开发。在这里，我们应用了GW方法来研究具有不同长度的N掺杂Polyynes的准能隙。当c原子被多扬纳中的n原子取代时，二颗粒能隙随polyyne中的取代位置而变化。当取代氢原子的第二个最邻居碳原子时，修饰特别明显。另外，氮掺杂使费米水平更接近最低的未占用分子轨道，从而导致N型半导体。我们的结果表明，除了Polyyne的长度和终止化学终结组的长度外，还可以量身定制Polyyne的电子特性。
Polyyne, a sp1-hybridized linear allotrope of carbon, has a tunable quasiparticle energy gap, which depends on the terminated chemical ending groups as well as the chain length. Previously, nitrogen doping was utilized to tailor the properties of different kinds of allotrope of carbon. However, how the nitrogen doping tailors the properties of the polyyne remains unexplored. Here, we applied the GW method to study the quasiparticle energy gaps of the N-doped polyynes with different lengths. When a C atom is substituted by a N atom in a polyyne, the quasiparticle energy gap varies with the substituted position in the polyyne. The modification is particularly pronounced when the second-nearest-neighboring carbon atom of a hydrogen atom is substituted. In addition, the nitrogen doping makes the Fermi level closer to the lowest unoccupied molecular orbital, resulting in a n-type semiconductor. Our results suggest another route to tailor the electronic properties of polyyne in addition to the length of polyyne and the terminated chemical ending groups.
