Towards Sustainable Ultrawide Bandgap Van der Waals Materials: An ab initio Screening Effort

TL;DR

This paper introduces a computational screening framework for ultrawide bandgap van der Waals materials focused on sustainability, identifying 25 low-risk element layered materials for future eco-friendly electronic applications.

Contribution

The study develops a novel sustainability-oriented screening framework for 2D materials, specifically ultrawide bandgap van der Waals compounds, and identifies 25 promising sustainable candidates.

Findings

Identified 25 sustainable ultrawide bandgap layered materials.

Framework emphasizes low-risk elements for environmental safety.

Paves the way for eco-friendly 2D electronic materials.

Abstract

The sustainable development of next-generation device technology is paramount in the face of climate change and the looming energy crisis. Tremendous efforts have been made in the discovery and design of nanomaterials that achieve device-level sustainability, where high performance and low operational energy cost are prioritized. However, many of such materials are composed of elements that are under threat of depletion and pose elevated risks to the environment. The role of material-level sustainability in computational screening efforts remains an open question thus far. Here we develop a general van der Waals materials screening framework imbued with sustainability-motivated search criteria. Using ultrawide bandgap (UWBG) materials as a backdrop -- an emerging materials class with great prospects in dielectric, power electronics, and ultraviolet device applications, we demonstrate how this screening framework results in 25 sustainable UWBG layered materials comprising only of low-risks elements. Our findings constitute a critical first-step towards reinventing a more sustainable electronics landscape beyond silicon, with the framework established in this work serving as a harbinger of sustainable 2D materials discovery.