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A Panoramic View of MXenes via a New Design Strategy
Preprint   Open access

A Panoramic View of MXenes via a New Design Strategy

Noah Oyeniran, Oyshee Chowdhury, Chongze Hu, Traian Dumitrica, Panchapakesan Ganesh, Jacek Jakowski, Zhongfang Chen, Raymond R Unocic, Michael Naguib, Vincent Meunier, …
25 Jan 2025
DOI: https://doi.org/10.48550/arxiv.2501.15390
url
https://arxiv.org/abs/2501.15390View
Preprint (Author's original)arXiv.org - Non-exclusive license to distribute,  Open

Abstract

Physics - Materials Science Physics - Mesoscale and Nanoscale Physics
Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from energy storage to communication, catalysis, sensing, healthcare, and beyond. The transition metal and nonmetallic atoms in MXenes can exhibit distinct coordination environments, potentially leading to a wide variety of 2D phases. Despite extensive research and significant advancements, a fundamental understanding of MXenes' phase diversity and its relationship with their hierarchical precursors, including intermediate MAX phases and parent bulk phases, remains limited. Using high-throughput modeling based on first-principles density functional theory, we unveil a wide range of MXenes and comprehensively evaluate their relative stabilities across a large chemical space. The key lies in considering both octahedral and trigonal prismatic coordination environments characteristic of various bulk phases. Through this comprehensive structural library of MXenes, we uncover a close alignment between the phase stability of MXenes and that of their hierarchical 3D counterparts. Building on this, we demonstrate a new design strategy where the atomic coordination environments in parent bulk phases can serve as reliable predictors for the design of MXenes, reducing reliance on intermediate MAX phases. Our study significantly expands the landscape of MXenes, at least doubling the number of possible structures.

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