Muhammad Imran, Xie Huanhuan, Younis Umer, Qie Yu, Aftab Waseem, Sun Qiang
Department of Material Science and Engineering, College of Engineering, Peking University, Beijing 10087, China.
Nanoscale. 2019 May 9;11(18):9000-9007. doi: 10.1039/c9nr02334h.
Motivated by the feasibility of hybridizing C- and BN-units as well as the recent synthesis of a triphenylene-graphdiyne (TpG) monolayer, for the first time we explore the stability and electronic band structure of the Tp-BNyne monolayer composed of C-chains and the BN analog of triphenylene (Tp-BNyne) by using density functional theory. We find that the single layer Tp-BNyne is stable and exhibits a semiconducting character with a direct band gap of 3.78 eV. The band gap of Tp-BNyne can be flexibly tuned in a wide range by applying uniaxial straining in different directions, or by changing the length of the carbon chain, or by stacking in multilayers with different configurations, while the feature of a direct band gap can be well maintained. These intriguing characteristics endow the Tp-BNyne monolayer with additional advantages over the pristine TpG monolayer, which would stimulate more effort on the design and synthesis of novel 2D materials with high stability, tunable porosity, and controllable functionality for nanoelectronic and optoelectronic applications.
受碳和硼氮单元杂化的可行性以及最近合成的三亚苯 - 石墨二炔（TpG）单层的启发，我们首次使用密度泛函理论探索了由碳链和三亚苯的硼氮类似物组成的Tp - BNyne单层（Tp - BNyne）的稳定性和电子能带结构。我们发现单层Tp - BNyne是稳定的，呈现出半导体特性，直接带隙为3.78 eV。通过在不同方向施加单轴应变、改变碳链长度或采用不同构型的多层堆叠，Tp - BNyne的带隙可以在很宽的范围内灵活调节，同时直接带隙的特性能够得到很好的保持。这些有趣的特性赋予了Tp - BNyne单层相对于原始TpG单层的额外优势，这将激发人们在设计和合成具有高稳定性、可调孔隙率和可控功能的新型二维材料用于纳米电子和光电子应用方面付出更多努力。
