• 文献标题:   Phase stability and elastic properties of graphene-like Tan+1Cn (n=1, 2, or 3) from first-principles calculations
  • 文献类型:   Article
  • 作  者:   WANG S, DU YL, LI JX, OU YY, CUI C
  • 作者关键词:   firstprinciple, phase stability, elastic propertie, mxene, tan+1cn
  • 出版物名称:   MATERIALS RESEARCH INNOVATIONS
  • ISSN:   1432-8917 EI 1433-075X
  • 通讯作者地址:   Nanjing Univ Sci Technol
  • 被引频次:   3
  • DOI:   10.1179/1432891715Z.0000000001558
  • 出版年:   2015

▎ 摘  要

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