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Electron Energy Loss Spectra of Mo2TMC2O2 (TM = Ti, Zr and Hf) Ordered Double Transition Metals MXenes

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Abstract

Using a full potential scheme and the linearized augmented plane wave (LAPW) basis set, the present study deals with the electronic properties and the energy loss near edge structure (ELNES) of a class of MXenes with two transition metal (TM) elements in a fully ordered structure by the density functional theory (DFT). In agreement with other studies, depending on the choice of TM atoms, the range of band gap is estimated to be about 0.120–0.188 eV within the YS-PBE0 approximation. The oxygen K (1 s) edge of O-functionalized ordered double transition metal carbides, Mo2TMC2O2 (TM = Ti, Zr and Hf), has been calculated at orientation-independent conditions. The findings indicate that the spectral features and fine structures in the ELNES spectra are responsive to the presence of different TM transition metals. The energy intervals between the main maxima growth increase, moving from TM = Hf to TM = Zr and then to TM = Ti, , which is a result of the decreased Mo-C and Mo-O atomic bond lengths. The analysis of the unoccupied densities of states (DOS) of Mo2TMC2O2 shows that the source of the principle fine structure at the oxygen 1 s edge is the transition of the core electron to both pz-like and px + py-like states, with a more considerable portion of the px + py states. It is found that, in comparison to available experimental results, the spectral features obtained for the oxygen K edge of Mo2TiC2O2 are in good agreement.

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  1. Department of Physics, Lorestan University, Khoramabad, Iran

    Zahra Derikvandi & Mehrdad Dadsetani

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Derikvandi, Z., Dadsetani, M. Electron Energy Loss Spectra of Mo2TMC2O2 (TM = Ti, Zr and Hf) Ordered Double Transition Metals MXenes. J. Electron. Mater. 52, 8065–8075 (2023). https://doi.org/10.1007/s11664-023-10722-1

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