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Two-dimensional MgX2Se4 (X=Al, Ga) Monolayer with Tunable Electronic Properties for Optoelectronic and Photocatalytic Applications

Abstract

Two new two-dimensional (2D) layered materials, namely, MgX2Se4 (X=Al, Ga) monolayers, are predicted to exhibit novel electronic properties. Ab initio electronic structure calculations show that both MgAl2Se4 and MgGa2Se4 monolayers are direct-gap semiconductor with bandgap of 3.14 eV and 2.34 eV, respectively. The bandgap of both 2D materials is very sensitive to the in-plane biaxial strain, while the strain induced bandgap changes allow the tuning of optical absorption from violet to green-light region. Also importantly, the in-plane electron mobility of both 2D materials is predicted to be as high as ~0.7-1.0×103 cm2V-1s-1, notably higher than that of the MoS2 sheet (~200 cm2V-1s-1), while are comparable to that of the black phosphorene (~1000 cm2V-1s-1), suggesting their potential application in n-type field-effect transistors. Moreover, suitable bandgap and band-edge alignment render the monolayer MgX2Se4 potential photocatalysts for water splitting. Lastly, we show that MgX2Se4 possess a lower layer cleavage energy than that of the graphite, indicating easy exfoliation of MgX2Se4 layers from their bulk.

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Publication details

The article was received on 31 Aug 2019, accepted on 25 Sep 2019 and first published on 26 Sep 2019


Article type: Paper
DOI: 10.1039/C9NR07529A
Nanoscale, 2019, Accepted Manuscript

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    Two-dimensional MgX2Se4 (X=Al, Ga) Monolayer with Tunable Electronic Properties for Optoelectronic and Photocatalytic Applications

    P. Li, W. Zhang, C. Liang and X. C. Zeng, Nanoscale, 2019, Accepted Manuscript , DOI: 10.1039/C9NR07529A

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