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Functionalized MXenes as ideal electrodes for Janus MoSSe

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Abstract

On the basis of first-principles calculations, we examined the possibility of functionalized transition metal carbides and nitrides (f-MXenes) as ideal electrode materials for two-dimensional (2D) Janus MoSSe through interfacial electronic properties and Schottky barriers within MoSSe/f-MXene van der Waals (vdW) heterostructures. We found that the interactions between MoSSe and f-MXenes are weak, and thus the intrinsic electronic features of MoSSe could be reserved. Based on band structure calculations, the minus n-type (vanishing) Schottky barrier heights could be assigned to MoSSe/Ti2C(OH)2 and MoSSe/Mo2C(OH)2, and the p-type Schottky barrier height assigned to Sc2NO2 turns out to be negligible. When taking the charge redistribution at the interfaces into account, our band structure results are consistent with the modified Schottky–Mott equation. Our work provides a reference for selecting ideal electrode materials and channel materials for electronic applications.

Graphical abstract: Functionalized MXenes as ideal electrodes for Janus MoSSe

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Publication details

The article was received on 08 Oct 2018, accepted on 20 Nov 2018 and first published on 21 Nov 2018


Article type: Paper
DOI: 10.1039/C8CP06257A
Citation: Phys. Chem. Chem. Phys., 2019, Advance Article
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    Functionalized MXenes as ideal electrodes for Janus MoSSe

    Y. Wang, W. Wei, B. Huang and Y. Dai, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C8CP06257A

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