Nitrogen-tailored quasiparticle energy gaps of polyynes

doi:10.1088/1674-1056/ac8cde

中国物理B ›› 2022, Vol. 31 ›› Issue (12): 123102-123102.doi: 10.1088/1674-1056/ac8cde

所属专题： SPECIAL TOPIC — The third carbon: Carbyne with one-dimensional sp-carbon

Nitrogen-tailored quasiparticle energy gaps of polyynes

Kan Zhang(张侃)¹, Jiling Li(李继玲)¹, Peitao Liu(刘培涛)², Guowei Yang(杨国伟)¹, and Lei Shi(石磊)^1,†

1 State Key Laboratory of Optoelectronic Materials and Technologies, Nanotechnology Research Center, Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Materials Science and Engineering, Sun Yat-sen University, Guangzhou 510275, China;
2 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China

收稿日期:2022-05-23 修回日期:2022-07-11 接受日期:2022-08-26 出版日期:2022-11-11 发布日期:2022-11-19
通讯作者: Lei Shi E-mail:shilei26@mail.sysu.edu.cn
基金资助:
We thank Dr. Zhuhua Zhang for helpful discussion. Project supported by Guangdong Basic and Applied Basic Research Foundation (Grant No. 2019A1515011227), the National Natural Science Foundation of China (Grant No. 51902353), the Fundamental Research Funds for the Central Universities, Sun Yat-sen University (Grant No. 22lgqb03), and the Fund from the State Key Laboratory of Optoelectronic Materials and Technologies (Grant No. OEMT-2022-ZRC-01).

Nitrogen-tailored quasiparticle energy gaps of polyynes

Kan Zhang(张侃)¹, Jiling Li(李继玲)¹, Peitao Liu(刘培涛)², Guowei Yang(杨国伟)¹, and Lei Shi(石磊)^1,†

1 State Key Laboratory of Optoelectronic Materials and Technologies, Nanotechnology Research Center, Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Materials Science and Engineering, Sun Yat-sen University, Guangzhou 510275, China;
2 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China

Received:2022-05-23 Revised:2022-07-11 Accepted:2022-08-26 Online:2022-11-11 Published:2022-11-19
Contact: Lei Shi E-mail:shilei26@mail.sysu.edu.cn
Supported by:
We thank Dr. Zhuhua Zhang for helpful discussion. Project supported by Guangdong Basic and Applied Basic Research Foundation (Grant No. 2019A1515011227), the National Natural Science Foundation of China (Grant No. 51902353), the Fundamental Research Funds for the Central Universities, Sun Yat-sen University (Grant No. 22lgqb03), and the Fund from the State Key Laboratory of Optoelectronic Materials and Technologies (Grant No. OEMT-2022-ZRC-01).

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摘要/Abstract

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

Abstract: 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.

Key words: polyyne, nitrogen-doping, quasiparticle energy gap, GW calculations

中图分类号:

31.15.E-

31.90.+s (Other topics in the theory of the electronic structure of atoms and molecules)

Kan Zhang(张侃), Jiling Li(李继玲), Peitao Liu(刘培涛), Guowei Yang(杨国伟), and Lei Shi(石磊). Nitrogen-tailored quasiparticle energy gaps of polyynes[J]. 中国物理B, 2022, 31(12): 123102-123102.

Kan Zhang(张侃), Jiling Li(李继玲), Peitao Liu(刘培涛), Guowei Yang(杨国伟), and Lei Shi(石磊). Nitrogen-tailored quasiparticle energy gaps of polyynes[J]. Chin. Phys. B, 2022, 31(12): 123102-123102.

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Nitrogen-tailored quasiparticle energy gaps of polyynes

Nitrogen-tailored quasiparticle energy gaps of polyynes

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