原子级薄吡啶炔的结构、弹性和电子性质：理论预测

Structural, elastic and electronic properties of atomically thin pyridyne: theoretical predictions.

作者信息

Liu Chuan, Wang Shuaishuai, Wang Xuchun, Ye Xiangju, Li Zirong, Wei Jumeng, Cheng Ping, Li Yingjie

机构信息

College of Chemistry and Materials Engineering, Anhui Science and Technology University, Bengbu, 233000, China.

College of Science, University of Shanghai for Science and Technology, Shanghai, 200093, China.

出版信息

Phys Chem Chem Phys. 2021 Mar 11;23(9):5385-5391. doi: 10.1039/d0cp06504h.

DOI:10.1039/d0cp06504h

PMID:33645606

Abstract

In this paper, we propose a new acetylenic carbon material called pyridyne, which is composed of acetylenic linkages and pyridine rings. From first-principles calculations, we investigate the structural, elastic and electronic properties of pyridyne. It is found that the structure of pyridyne is stable at 300 K and its stability is comparable to experimentally synthesized graphdiyne and graphtetrayne. Compared with graphene or graphyne, pyridyne possesses more diverse pores and reduced delocalization of electrons. The in-plane stiffness of pyridyne is 183 N m-1 with a Poisson's ratio of 0.304. Pyridyne is found to be a semiconductor with a direct band gap of 0.91 eV. The intrinsic electron mobility can reach 6.08 × 104 cm2 V-1 s-1, while the hole mobility can reach 1.82 × 104 cm2 V-1 s-1.

摘要

在本文中，我们提出了一种名为吡啶炔的新型炔碳材料，它由炔键和吡啶环组成。通过第一性原理计算，我们研究了吡啶炔的结构、弹性和电子性质。研究发现，吡啶炔的结构在300 K时是稳定的，其稳定性与实验合成的石墨二炔和石墨四炔相当。与石墨烯或石墨炔相比，吡啶炔具有更多样化的孔隙且电子离域性降低。吡啶炔的面内刚度为183 N m-1，泊松比为0.304。研究发现吡啶炔是一种直接带隙为0.91 eV的半导体。其本征电子迁移率可达6.08×104 cm2 V-1 s-1，而空穴迁移率可达1.82×104 cm2 V-1 s-1。