Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 185, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2020.109904
Keywords
Sp-sp(2)-sp(3) hybridization; Two-dimensional material; Carbon allotrope; Negative Poisson ratio; Carrier mobility
Categories
Funding
- National Natural Science Foundation of China [61974116, 61804120]
- China Postdoctoral Science Foundation [2019TQ0243, 2019M663646]
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A novel two-dimensional (2D) semiconducting carbon allotrope is proposed by inserting alkyne into tetrahexcarbon. This new carbon allotrope consists of tetra-rings and acetylenic linkages and is called TAL-carbon. To the best of our knowledge, this is the first 2D carbon allotrope composed of sp-sp(2)-sp(3) hybridized carbon atoms. Due to its unique puckered structure, TAL-carbon is the fourth 2D carbon material with an intrinsic in-plane negative Poisson ratio (NPR) reported after graphene, penta-graphene, and tetrahexcarbon. Materials with NPR exhibit a wide range of potential applications in biomedicine, aerospace industries, and precision instruments. TAL-carbon has an indirect band gap of 1.614 eV. At room temperature, it exhibits high in-plane electron mobility of up to similar to 3.5 x 10(4) cm(2)V(-1)s(-1), which is 30 times higher than monolayer black phosphorus and two orders of magnitude higher than monolayer MoS2. The phonon dispersion curves and in-plane elastic constants indicate that TAL-carbon is dynamically and mechanically stable. Its equibiaxial strain limit reaches 13.7%, similar to that of graphene. An ab initio molecular dynamics (AIMD) simulation demonstrates that TAL-carbon is thermally stable at 300 K and 1000 K. The results show that TAL-carbon is a promising 2D auxetic material for applications in nanomechanics and nanoelectronics.
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