Bending Modulus and Transversal Flexoelectric Coefficient of MXene Monolayers

In this study, we utilized a computational simulation approach based on first-principles density functional theory to determine the mechanical and electromechanical properties of 2D monolayer MXene compounds. As a relatively new group of materials discovered only 12 years ago, a considerable amount of theoretical, experimental, and simulation-based research has been conducted on MXenes. In line with previous studies, our primary focus was on the mechanical response of bending MXene layers, specifically calculating the bending modulus and flexoelectric coefficient. To achieve this, we employed density functional theory to determine the lattice constant of flat MXene sheets and density functional theory with cyclic symmetry to evaluate MXene nanotubes in a bent state. Our analysis considered two bending directions, zigzag and armchair, given the honeycomb structure of MXenes. The flexoelectric coefficients of 130 MXenes are calculated in both zigzag and armchair directions using the previously obtained simulation results. These coefficients, which indicate the electronic polarization of MXenes induced by mechanical bending, are analyzed under various conditions and aspects. Bending moduli and flexoelectric coefficients are compared between the zigzag and armchair directions to understand how the bending structures affect the mechanical and electronic properties of MXenes. Additionally, the MXenes are analyzed separately based on their constituent elements. Finally, the conclusions drawn from this analysis provide a better understanding of MXenes in the bending form.

Date

2023-07-17

Resource Type

Text

Resource Subtype

Thesis

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