| Nitrogen-tailored quasiparticle energy gaps of polyynes | |
| Zhang Kan1; Li Jiling1; Liu Peitao2; Yang Guowei1; Shi Lei1 | |
| 2022 | |
| 发表期刊 | CHINESE PHYSICS. B
 |
| ISSN | 1674-1056 |
| 卷号 | 31期号:12 |
| 摘要 | Polyyne, an 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 an 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 an 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. |
| 关键词 | polyyne nitrogen-doping quasiparticle energy gap GW calculations |
| 语种 | 英语 |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.imr.ac.cn/handle/321006/179672 |
| 专题 | 中国科学院金属研究所 |
| 作者单位 | 1.中山大学 2.中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | Zhang Kan,Li Jiling,Liu Peitao,et al. Nitrogen-tailored quasiparticle energy gaps of polyynes[J]. CHINESE PHYSICS. B,2022,31(12). |
| APA | Zhang Kan,Li Jiling,Liu Peitao,Yang Guowei,&Shi Lei.(2022).Nitrogen-tailored quasiparticle energy gaps of polyynes.CHINESE PHYSICS. B,31(12). |
| MLA | Zhang Kan,et al."Nitrogen-tailored quasiparticle energy gaps of polyynes".CHINESE PHYSICS. B 31.12(2022). |
| 条目包含的文件 | 条目无相关文件。 | |||||
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