Transferability of interatomic potentials for germanene (2D germanium)

TL;DR

This study evaluates the transferability of various interatomic potentials for modeling different phases of germanene, comparing their accuracy in predicting structural and mechanical properties using DFT and molecular statics.

Contribution

It provides a systematic comparison of multiple interatomic potentials for germanene, highlighting their suitability and limitations for modeling 2D germanium structures.

Findings

ReaxFF and ML-IAP potentials show higher accuracy in property predictions.

Tersoff and MEAM potentials have limited transferability for germanene phases.

The study guides the selection of appropriate potentials for germanene simulations.

Abstract

The capacities of various interatomic potentials available for elemental germanium, with the scope to choose the potential suitable for the modeling of germanene (2D germanium) allotropes were investigated. Structural and mechanical properties of the flat (F), low-buckled (LB), trigonal dumbbell (TD) and large honeycomb dumbbell (LHD) single-layer germanium (germanene) phases, were obtained using the density functional theory (DFT) and molecular statics (MS) computations with Tersoff, MEAM, Stillinger-Weber, EDIP, ReaxFF and machine-learning-based (ML-IAP) interatomic potentials. A systematic quantitative comparative study and discussion of the findings are given.