Systematic Enumeration of Low‐Energy Graphyne Allotropes Based on a Coordination‐Constrained Searching Strategy,Physica Status Solidi-Rapid Research Letters

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Systematic Enumeration of Low‐Energy Graphyne Allotropes Based on a Coordination‐Constrained Searching Strategy
Physica Status Solidi-Rapid Research Letters ( IF 2.5 ) Pub Date : 2020-10-03 , DOI: 10.1002/pssr.202000437
Tao Ouyang _{1,

2} , Chunfeng Cui _{1,

2} , Xizhi Shi _{1,

2} , Chaoyu He _{1,

2} , Jin Li _{1,

2} , Chunxiao Zhang _{1,

2} , Chao Tang _{1,

2} , Jianxin Zhong _{1,

2}

Affiliation

Based on a coordination‐constrained searching strategy, 48 new graphyne allotropes are discovered and systematically optimized by first‐principles calculations. Among these newly discovered 2D carbons, 127‐E20Y16‐0, 191‐E24Y24‐0, 191‐E18Y18‐0, and 191‐E24Y36‐0 with energies lower than those of the experimentally synthesized γ‐graphdiyne, β‐graphdiyne, and carbon ene‐yne are further confirmed to be dynamically, mechanically, and also thermally stable phases. Their fundamental electronic and mechanical properties are systematically studied and compared with those of γ‐graphdiyne and γ‐graphyne. The Heyd−Scuseria−Ernzerhof (HSE06)‐based electronic band structures reveal that 127‐E20Y16‐0, 191‐E24Y24‐0, 191‐E18Y18‐0, and 191‐E24Y36‐0 are semiconductors with bandgaps of 0.489, 0.994, 0.012, and 0.167 eV, respectively. Their narrow or tiny bandgap features suggest that they are potential materials for photodetecting in the ultra‐infrared region. The calculated mechanical properties of the hexagonal 191‐E24Y24‐0, 191‐E18Y18‐0, and 191‐E24Y36‐0 are just slightly dependent on the crystalline direction, and are similar to those of γ‐graphdiyne and γ‐graphyne. However, the tetragonal 127‐E20Y16‐0 shows obvious anisotropic features in both Young's modulus and Poisson's ratio. The results presented herein further enrich the structures of the family of graphyne allotropes. In view of their remarkable stability and potential applications in photoelectronics and nanomechanics, the newly discovered 127‐E20Y16‐0, 191‐E24Y24‐0, 191‐E18Y18‐0, and 191‐E24Y36‐0 are expectable targets for future experiments.

中文翻译：

基于协调约束搜索策略的低能石墨烯同素异形体的系统枚举

基于协调约束的搜索策略，发现了48个新的石墨烯同素异形体，并通过第一性原理计算进行了系统优化。在这些新发现的2D碳中，127‐E20Y16‐0、191‐E24Y24‐0、191‐E18Y18‐0和191‐E24Y36‐0的能量低于实验合成的γ-石墨二炔，β-石墨二炔和碳进一步确认了ene-yne是动态，机械和热稳定相。系统地研究了它们的基本电子和机械性能，并将其与γ-石墨烯和γ-石墨烯进行比较。基于Heyd-Scuseria-Ernzerhof（HSE06）的电子能带结构显示127‐E20Y16‐0、191‐E24Y24‐0、191‐E18Y18‐0和191‐E24Y36‐0是带隙为0.489、0.994、0.012的半导体和分别为0.167 eV。其窄带隙或微小带隙特征表明它们是在超红外区域进行光检测的潜在材料。六角形191-E24Y24-0、191-E18Y18-0和191-E24Y36-0的机械力学性能仅略微取决于晶体方向，与γ-石墨二炔和γ-石墨烯相似。但是，四角形127-E20Y16-0在杨氏模量和泊松比中都表现出明显的各向异性特征。本文呈现的结果进一步丰富了石墨烯同素异形体家族的结构。考虑到它们出色的稳定性以及在光电子学和纳米力学中的潜在应用，新发现的127-E20Y16-0、191-E24Y24-0、191-E18Y18-0和191-E24Y36-0是未来实验的预期目标。

更新日期：2020-12-01

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