High-throughput calculations of two-dimensional auxetic $M_4X_8$ with magnetism, electrocatalysis, and alkali metal battery applications

TL;DR

This study uses high-throughput DFT calculations to identify new 2D $M_4X_8$ monolayers with multifunctional properties including auxetic behavior, magnetism, catalysis, and energy storage potential, expanding the landscape of 2D materials.

Contribution

It introduces a new class of 2D V-shaped $M_4X_8$ monolayers with diverse electronic, magnetic, and catalytic properties, identified through high-throughput computational screening.

Findings

9 auxetic monolayers identified, with Pd4I8 having a high NPR of -0.798

4 materials are half semiconductors, 5 are bipolar magnetic semiconductors

Materials show promising catalytic activity for HER/OER and potential as battery anodes

Abstract

Two-dimensional (2D) materials with multifunctional properties, such as negative Poisson's ratio (NPR), magnetism, catalysis, and energy storage capabilities, are of significant interest for advanced applications in flexible electronics, spintronics, catalysis, and lithium-ion batteries. However, the discovery of such materials, particularly in low-dimensional forms, remains a challenge. In this study, we perform high-throughput density-functional theory (DFT) calculations to explore a new class of 2D V-shaped monolayers with remarkable physicochemical properties. Among 18 stable $M_4X_8$ (M = transition metal; X = halogen) compounds, we identify 9 auxetic monolayers, with \ce{Pd4I8} standing out for its exceptionally high NPR of -0.798. Notably, 4 of these materials exhibit half semiconductor properties, while 5 others are bipolar magnetic semiconductors, offering a unique combination of electronic and magnetic behavior. Additionally, these materials demonstrate promising catalytic activity for hydrogen and oxygen evolution reactions (HER/OER) and show potential as anodes for rechargeable metal-ion batteries, particularly in alkali-ion systems. This work not only expands the family of 2D NPR materials but also introduces new candidates with multifunctional capabilities for a wide range of applications in nanoelectronics, catalysis, and energy storage.