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Strain Engineering of Electronic structures and Photocatalytic response of MXenes Functionalized by Oxygen

Abstract

Structural, electronic, and photocatalytic properties of two dimensional Ti2CO2, Zr2CO2, and Hf2CO2 Mxenes are investigated by first-principles (PBE and Hybrid) calculations. Transition from an indirect to a direct band gap is achieved for biaxial tensile strain of 3% for Ti2CO2, 8% for Zr2CO2, and 13% for Hf2CO2 while the nature of the band gap remains indirect in case of compressive strain. The size of the band gap passes through a maximum under tensile strain and decreases monotonically under compressive strain. Analysis of bader charge distribution show that tensile strain increase transfer of charge from C atom to Ti, Zr, and Hf atoms. Phonon spectra suggest that these systems are stable under a wide range of strains from compression to tension. Photocatalytic properties show that unstrained and biaxial tensile strained Ti2CO2, Zr2CO2, and Hf2CO2 systems can be used to oxidiz H2O into O2.

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Publication details

The article was accepted on 09 May 2017 and first published on 10 May 2017


Article type: Paper
DOI: 10.1039/C7CP02513K
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Strain Engineering of Electronic structures and Photocatalytic response of MXenes Functionalized by Oxygen

    S. A. Khan, B. Amin, L. Gan and I. Ahmad, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP02513K

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