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Two-Dimensional Stable Transition Metal Carbides MnC and NbC with Prediction and novel Functionalizations

Abstract

In this paper, manganese carbide MnC and niobium carbide NbC are predicted as stable monolayer metallic materials, whose Young’s modulus are 50.06 N/m and 44.07 N/m respectively. The Ab initio molecular dynamics(AIMD) results show that both MnC and NbC could hold up to 1000 K showing favorable thermal property. These monolayers also show good properties as promising application of Li ion batteries because of their high specific capacities and low diffusion barriers. The MnC monolayer is ferromagnetic and the Curie temperature simulated by Monte-Carlo method is about 205 K. The electronic band of MnC show metal to half-metal transition by passivation of Cl or Br atoms, and the functionalization methods also change the metallic NbC monolayer to exhibit quantum spin Hall effect(QSHE). These novel transition metal carbide monolayers hold great promise for 2D spintronic and electronic device applications.

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Publication details

The article was received on 18 Jul 2018, accepted on 10 Sep 2018 and first published on 10 Sep 2018


Article type: Paper
DOI: 10.1039/C8CP04541K
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Two-Dimensional Stable Transition Metal Carbides MnC and NbC with Prediction and novel Functionalizations

    B. Zhang, Y. Huang, W. Bao, B. Wang, Q. Meng, L. Fan and Q. Zhang, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP04541K

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