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Intriguing Electronic Structure and Optical Properties of Two-dimensinal van der Waals Heterostructures of Zr2CT2 (T=O, F) with MoSe2 and WSe2

Abstract

Based on (hybrid) rst-principles calculations, materials properties (structural, electronic, vibrational, optical, and photocatalytic) of the van der Waals heterostructures and their corresponding monolayers (transition metal dichalcogenides and MXenes) are investigated. MoSe2/Zr2CO2 and WSe2/Zr2CO2 heterostructures are found to be indirect band gap semiconductors with type-I and type-II band alignment, respectively, while MoSe2/Zr2CF2 and MoSe2/Zr2CF2 are metals. A transition from type-I to type-II band alignment is achieved in MoSe2/Zr2CO2 by moderate compressive and tensile strain. Furthermore, absorption spectra are calculated to understand the optical behavior of these systems, whereas red and blue shift are observed in the position of excitonic peaks under tensile and compressive strain in heterostructures. Photocatalytic properties show that MoSe2/Zr2CO2 and WSe2/Zr2CO2 heterostructures can oxidized H2O/O2 to O2 but fail to reduce H+ to H2. As compared to their parent monolayers, MoSe2, WSe2 and Zr2CO2, the photocatalytic properties of these heterostructures are suppressed.

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Publication details

The article was received on 28 Dec 2017, accepted on 05 Feb 2018 and first published on 05 Feb 2018


Article type: Paper
DOI: 10.1039/C7TC05963A
Citation: J. Mater. Chem. C, 2018, Accepted Manuscript
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    Intriguing Electronic Structure and Optical Properties of Two-dimensinal van der Waals Heterostructures of Zr2CT2 (T=O, F) with MoSe2 and WSe2

    M. MAQBOOL, G. Rehman, S. A. Khan, B. Amin, I. Ahmad and L. Gan, J. Mater. Chem. C, 2018, Accepted Manuscript , DOI: 10.1039/C7TC05963A

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