Machine‐Learning‐Based Exploration of Bending Flexoelectricity in Novel 2D Van der Waals Bilayers

Abstract

Accurate examination of electricity generation stemming from higher‐order deformation (flexoelectricity) in 2D layered materials is a highly challenging task to be investigated with either conventional computational or experimental tools. To address this challenge herein an innovative and computationally efficient approach on the basis of density functional theory (DFT) and machine‐learning interatomic potentials (MLIPs) with incorporated long‐range interactions to accurately investigate the flexoelectric energy conversion in 2D van der Waals (vdW) bilayers is proposed. In this approach, short‐range interactions are accurately defined using the moment tensor potentials trained over computationally inexpensive DFT‐based datasets. The long‐range electrostatic (charge and dipole) and vdW interaction parameters are calibrated from DFT simulations. Elaborated comparison of mechanical and piezoelectric properties extracted from the herein proposed approach with available data confirms the accuracy of the devised computational strategy. It is shown that the bilayer transition metal dichalcogenides can show a flexoelectric coefficient 2–7 times larger than their monolayer counterparts. Noticeably, this enhancement reaches up to 20 times for Janus diamane and fluorinated boron‐nitrogen derivatives of diamane bilayers. The presented results improve the understanding of the flexoelectric effect in vdW heterostructures and moreover the proposed MLIP‐based methodology offers a robust tool to improve the design of novel energy harvesting devices.

Promising novel thermoelectric materials: two-dimensional penta-like PtPX (X = S, Se, Te) nanosheets

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Structural investigation of carbon nanocone through topological coindices

“…It was found that , , and monolayers show high piezoelectric coefficients while , and display high lattice thermal conductivity and mechanical strength. Javvaji et al [19] established that generating electricity stemming from flexoelectricity in 2D layered materials is difficult and to answer this challenge, they introduced an efficient approach based on density functional theory and machine learning inter‐atomic potentials for accurate investigation of 2D van der Waalis bilayers.…”

Machine Learning Aided Multiscale Magnetostatics

“…This motivates the development of computationally feasible approaches in this realm. A recently emerging third alternative in literature to this end is employing data-driven surrogate models devising machine learning, see, e.g., [12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33] and the references therein. Deploying the training costs offline materializing simulation or experimental data, these models surpass conventional rule-based approaches by drastically reducing the computational cost required during the prediction phase [34,35,36].…”