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 7
• Page Start: S264
• Page End: S266
• Publication Date: 2015-05
• Subjects: Materials -- Research -- Periodicals; Matériaux -- Recherche -- Périodiques; 620.1105
• DOI: 10.1179/1432891715Z.0000000001558
• Languages: German
• ISSNs: 1432-8917

Abstract

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