Suitability of available interatomic potentials for Sn to model its 2D allotropes

TL;DR

This study evaluates various interatomic potentials to determine their effectiveness in modeling 2D tin allotropes, specifically stanene, using DFT and molecular statics calculations.

Contribution

It provides a systematic comparison of ten different interatomic potentials for accurately modeling 2D tin structures.

Findings

Identified the most suitable potential for stanene modeling

Compared structural and mechanical properties across potentials

Highlighted limitations of certain potentials for 2D tin

Abstract

The suitability of a range of interatomic potentials for elemental tin was evaluated in order to identify an appropriate potential for modeling the stanene (2D tin) allotropes. Structural and mechanical properties of the flat (F), low-buckled (LB), high-buckled (HB), full dumbbell (FD), trigonal dumbbell (TD), honeycomb dumbbell (HD) and large honeycomb dumbbell (LHD) monolayer tin (stanene) phases, were gained by means of the density functional theory (DFT) and molecular statics (MS) calculations with ten different Tersoff, modified embedded atom method (MEAM) and machine-learning-based (ML-IAP) interatomic potentials. A systematic quantitative comparison and discussion of the results are reported.