Phase stability and elastic properties of graphene-like Tan+1Cn (n = 1,  2,  or 3) from first-principles calculations. (May 2015)

• Record Type: Journal Article
• Authors: Wang, S.; Du, Y. L.; Li, J. X.; Ou, Y. Y.; Cui, C.
• Is Part Of: Materials research innovations. Volume 19(2015)Supplement 4
• Page Start: S264
• Page End: S266
• Publication Date: 2015-05
• Subjects: First-principles, -- Phase stability, -- Elastic properties, -- MXenes, -- Tan+1Cn; Materials -- Research -- Periodicals; Matériaux -- Recherche -- Périodiques; 620.1105
• DOI: 10.1179/1432891715Z.0000000001558
• Languages: English
• ISSNs: 1432-8917

Abstract

Abstract : In this work, the elastic properties and relative stability of graphene-like Tan+1 Cn monolayers have been studied by first-principles calculation. The lattice constants, thickness of monolayer, density of states, and charge transfer of Tan+1 Cn monolayers were calculated and compared with the [Tan+1 Cn ] block in the parent MAX phase. The phase stability of Tan+1 Cn monolayers was investigated in terms of their cohesive energies. It was found that the relative stability of Tan+1 Cn monolayers increased with increasing the value of n. Based on the Bader charge analysis, the nature of bonding of Tan+1 Cn was revealed to be combination of covalent and ionic. Moreover, the elastic constant c 11 and c 12, the in-plane stiffness and Poisson's ratio of Tan+1 Cn monolayers were also determined. The results indicate that graphene-like Tan+1 Cn are extremely stiff materials compared with other two-dimensional materials.