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Effects of Point Defects on the Magnetoelectronic Structures of MXenes from First Principles

Abstract

“MXene”, a new class of two dimensional materials, has attracted considerable research interest due to their unusual chemical bonding pattern as well as promising technological applications. Like other 2D materials, very recently, these classes of materials also found to be prone towards structural defects,1 altering electronic and transport properties of the host. Using extensive first principle based simulations, we investigate structural and magnetoelectronic (i.e., magnetic and electronic) behaviour of different types of most probable point defects in these MXene systems such as single vacancy and Schottky type double vacancy. Defect formation energies appear to be strongly dependent upon local chemical bonding and nature of reconstruction. Moreover, this layered material can exhibit prominent metal to semiconductor or semiconductor to metal transition depending upon the type of the system or the defect. Also, few of the defective MXenes become magnetic in nature due to the presence of unpaired electron in the spin split d-orbitals. Thus, it’s evident that intrinsic point defects in MXene can emerge as a potential tool to modulate the properties of 2D layered MXenes towards its promising device applications.

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Publication details

The article was received on 22 Oct 2017, accepted on 04 Jan 2018 and first published on 04 Jan 2018


Article type: Paper
DOI: 10.1039/C7CP07165E
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Effects of Point Defects on the Magnetoelectronic Structures of MXenes from First Principles

    A. Bandyopadhyay, D. Ghosh and S. K. Pati, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C7CP07165E

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