Ab initio study of flexoelectricity in MXene monolayers

2025/07/16 by Shashikant Kumar, Kumar, Shashikant, Zixi Zhang +3 · 2 citations
Engineering · Materials Science · #Advanced Materials and Mechanics #FOS: Physical sciences #MXene and MAX Phase Materials #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Nonlocal and gradient elasticity in micro/nano structures

paper · pdf · doi:10.48550/arxiv.2507.12293

openalex publication_date 2025/07/16 · openalex created_date 2025/10/14 · openalex updated_date 2026/07/28

Abstract

We investigate flexoelectricity in MXene monolayers from first principles. Specifically, we compute the transverse flexoelectric coefficients of 126 MXene monolayers along their two principal directions using Kohn-Sham density functional theory. The values span a wide range from 0.19e to 1.3e and are nearly isotropic with respect to bending direction. The transition metal is found to play a significant role in the flexoelectric response, with nitride-based MXenes consistently displaying larger coefficients than their carbide counterparts. Moreover, the coefficients increase with structural thickness, but when normalized by the bending modulus, which is also computed for all 126 monolayers, they exhibit the opposite trend.

Cited by

• Propagation of elastic waves in a flexomagnetic solid
• Generalization of Stoney's equation for flexoelectric thin films on elastic substrates

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