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

By Yu Xie, Paul R. C. Kent. 2013

412 citations recorded by the source corpus.

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 to be semiconducting. The calculated density of states at the Fermi level of the thicker MXenes ($n$ $\geqslant$ 5) is much higher than for thin MXenes, indicating that properties such as electronic conductivity and surface chemistry will be different. In general, the carbides and nitrides behave differently with the same functional groups.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/72c0c244a0c2eab976431cd18e2918cacd64f1de

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Materials Chemistry

1. Seiji Yunoki
2. Mohammad Khazaei
3. Xu Zhang
4. M. Arai
5. M. Ghorbani‐Asl
6. Xi Zhu
7. A. Ranjbar
8. Zhen Zhou

Citations in the corpus

• Recent advances in MXene: Preparation, properties, and applications (2015, background): “Hybrid functionals, such as HSE06, are known to give more accurate results in predicting band gaps, and thus are strongly recommended [38], despite their much higher required computational capacity.”