Hybrid Density Functional Study of Structural and Electronic Properties of Functionalized \ce{Ti_{n+1}X_n} (X= C, N) monolayers

  title={Hybrid Density Functional Study of Structural and Electronic Properties of Functionalized \ce\{Ti\_\{n+1\}X\_n\} (X= C, N) monolayers},
  author={Yu Xie and Paul R. C. Kent},
  journal={Physical Review B},
  • Yu XieP. Kent
  • Published 28 June 2013
  • Chemistry, Materials Science
  • Physical Review B
Density functional theory simulations with conventional (PBE) and hybrid (HSE06) functionals were performed to investigate the structural and electronic properties of MXene monolayers, \ce{Ti_{n+1}C_n} and \ce{Ti_{n+1}N_n} ($n$ = 1--9) with surfaces terminated by O, F, H, and OH groups. We find that PBE and HSE06 give similar results. Without functional groups, MXenes have magnetically ordered ground states. All the studied materials are metallic except for \ce{Ti_{2}CO_{2}}, which we predict… 

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