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
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.
(Other topics in the theory of the electronic structure of atoms and molecules)
Fund: 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).
Corresponding Authors:
Lei Shi
E-mail: shilei26@mail.sysu.edu.cn
Cite this article:
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 2022 Chin. Phys. B 31 123102
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