Semi-Metallic Be5C2 Monolayer Global Minimum with Quasi-Planar Pentacoordinate Carbons and Negative Poissons Ratio (Open Access Publisher's Version)
Abstract
Designing new materials with novel topological properties and reduced dimensionality is always desirable for material innovation. Here we report the design of a two-dimensional material, namely Be5C2 monolayer on the basis of density functional theory computations. InBe5C2 monolayer, each carbon atom binds with five beryllium atoms in almost the same plane, forming a quasi-planar pentacoordinate carbon moiety. Be5C2 monolayer appears to have good stability as revealed by its moderate cohesive energy, positive phonon modes and high melting point. It is the lowest-energy structure with the Be5C2 stoichiometry in two-dimensional space and therefore holds some promise to be realized experimentally. Be5C2 monolayer is a gapless semiconductor with a Dirac-like point in the band structure and also has an unusual negative Poissons ratio. If synthesized, Be5C2 monolayer may find applications in electronics and mechanics.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 03, 2016
- Accession Number
- AD1036236
Entities
People
- Feng Li
- Yafei Li
- Yu Wang
- Zhongfang Chen
Organizations
- Nanjing Normal University