Effect of surface functional groups on MXene conductivity

Khanal, Rabi; Irle, Stephan

doi:10.1063/5.0141589

Title: Effect of surface functional groups on MXene conductivity

Journal Article · 14 May 2023 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/5.0141589 · OSTI ID:1975355

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Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

In this work, we report the in-plane electron transport in the MXenes (i.e., within the MXene layers) as a function of composition using the density-functional tight-binding method, in conjunction with the non-equilibrium Green’s functions technique. Our study reveals that all MXene compositions have a linear relationship between current and voltage at lower potentials, indicating their metallic character. However, the magnitude of the current at a given voltage (conductivity) has different trends among different compositions. For example, MXenes without any surface terminations (Ti₃C₂) exhibit higher conductivity compared to MXenes with surface functionalization. Among the MXenes with –O and –OH termination, those with –O surface termination have lower conductivity than the ones with –OH surface terminations. Interestingly, conductivity changes with the ratio of –O and –OH on the MXene surface. Our calculated I–V curves and their conductivities correlate well with transmission functions and the electronic density of states around the Fermi level. The surface composition-dependent conductivity of the MXenes provides a path to tune the in-plane conductivity for enhanced pseudocapacitive performance.

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Research Organization:: Energy Frontier Research Center (EFRC) (United States). Fluid Interface Reactions, Structures and Transport (FIRST); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; AC05-00OR22725

OSTI ID:: 1975355

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 19 Vol. 158; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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