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Two-dimensional semiconducting Lu2CT2(T=F,OH) MXene with ultralow work function and ultrahigh carrier mobility

Abstract

As a new family of two-dimensional materials, MXenes have attracted increasing attention in recent years due to their widespread potential applications. In contrast to early transition metals in convention, here we expand the M element of MXene to the rare earth element lutecium. Based on the first-principles density functional calculations, the bare lutecium-based carbide MXenes Lu2C are determined to be stabilized in the T-type configuration. Furthermore, both fluorine and hydroxyl terminated configurations are found to be semiconductors, and their band gaps are suitable for semiconductors, visible and near-infrared optical devices. The Lu2C(OH)2 configuration shows a direct band gap and possesses ultralow work function of 1.4 eV. In regard to carrier mobilities, both of the Lu2CT2 (T = F, OH) MXenes exhibit high carrier mobilities. Especially, the electron mobility in the Lu2C(OH)2 MXene is found to be strongly anisotropic at room temperature, with values as high as 95.19 × 103 and 217.1 × 103 cm2/V•s in the zigzag and armchair directions, respectively, which makes Lu2C(OH)2 a promising material for nanodevices. Based on these predicted properties, our work widens the range of MXenes materials and their applications in semiconducting devices.

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Article information


Accepted
28 Dec 2019
First published
30 Dec 2019

Nanoscale, 2020, Accepted Manuscript
Article type
Paper

Two-dimensional semiconducting Lu2CT2(T=F,OH) MXene with ultralow work function and ultrahigh carrier mobility

X. Bai, X. Zha, Y. Qiao, N. Qiu, Y. Zhang, K. Luo, J. He, Q. Li, Q. Huang, J. S. Francisco, C. Lin and S. Du, Nanoscale, 2020, Accepted Manuscript , DOI: 10.1039/C9NR10806H

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