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Systematic Enumeration of Low‐Energy Graphyne Allotropes Based on a Coordination‐Constrained Searching Strategy
Author(s) -
Ouyang Tao,
Cui Chunfeng,
Shi Xizhi,
He Chaoyu,
Li Jin,
Zhang Chunxiao,
Tang Chao,
Zhong Jianxin
Publication year - 2020
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.202000437
Subject(s) - graphyne , tetragonal crystal system , materials science , band gap , semiconductor , anisotropy , nanotechnology , chemical physics , crystallography , crystal structure , optoelectronics , graphene , chemistry , physics , quantum mechanics
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.