Two-dimensional carbon dioxide with high stability, a negative Poisson's ratio and a huge band gap

Liu, Shijie1,2,3; Du, Hui1,2,3; Li, Guoling1,2; Li, Liben1,2; Shi, Xingqiang4; Liu, Bingbing3

2018-08-21

10.1039/c8cp02742k

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   影响因子和分区

1463-9076

1463-9084

Carbon dioxide (CO2) normally exists in a gaseous molecular state under ambient conditions, while two-dimensional (2D) crystals of CO2 have not been reported yet. In this work, based on density functional theory and the particle swarm optimization method, we unveil two CO2 2D crystals with space groups of P4M2 and Amm2. Our results show that these structures have excellent thermal, dynamic, and mechanical stability. The new structures are insulators with an indirect or direct band gap, while the indirect band gap can be tuned to be direct with small uniaxial strains. More importantly, the P4M2 structure has an in-plane negative Poisson's ratio, which is due to the interaction of the lattice symmetry and the local CO4 tetrahedron symmetry. In addition, the Amm2 sheet has a very large electronic band gap (>9 eV), which is the largest in all known 2D materials. Enthalpy curves indicate that these 2D structures may be obtained from the ambient phase of CO2 under high pressure. This work presents new structures of CO2, and because of their excellent performance in terms of stability, mechanical and electronic properties, they potentially have broad applications.

SCI

英语

通讯

Shenzhen Fundamental Research Foundation[JCYJ20170817105007999]

Chemistry ; Physics

Chemistry, Physical ; Physics, Atomic, Molecular & Chemical

WOS:000442270800028

ROYAL SOC CHEMISTRY

CHEMISTRY

Web of Science

1.Henan Univ Sci & Technol, Sch Phys & Engn, Luoyang 471003, Peoples R China
2.Henan Univ Sci & Technol, Henan Key Lab Photoelect Energy Storage Mat & App, Luoyang 471003, Peoples R China
3.Jilin Univ, State Key Lab Superhard Mat, Changchun 130012, Jilin, Peoples R China
4.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China

Liu, Shijie,Du, Hui,Li, Guoling,et al. Two-dimensional carbon dioxide with high stability, a negative Poisson's ratio and a huge band gap[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(31):20615-20621.

Liu, Shijie,Du, Hui,Li, Guoling,Li, Liben,Shi, Xingqiang,&Liu, Bingbing.(2018).Two-dimensional carbon dioxide with high stability, a negative Poisson's ratio and a huge band gap.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(31),20615-20621.

Liu, Shijie,et al."Two-dimensional carbon dioxide with high stability, a negative Poisson's ratio and a huge band gap".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.31(2018):20615-20621.