[Paper Review] Sustainability-Driven Exploration of Topological Material

Artittaya Boonkird, Nathan C. Drucker+10 more|arXiv (Cornell University)|Aug 18, 2023

Graphene research and applicationsMaterials Science3 citations

TL;DR

This paper introduces a sustainability-driven framework to evaluate topological materials across environmental, economic, and social dimensions, enabling the identification of 200 low-impact, scalable candidates from over 16,000 materials. By integrating toxicity, cost, energy demand, and import resilience, the study establishes a sustainable topological materials database with prioritized, environmentally friendly options previously overlooked.

ABSTRACT

Topological materials are at the forefront of quantum materials research, offering tremendous potential for next-generation energy and information devices. However, current investigation of these materials remains largely focused on performance and often neglects the crucial aspect of sustainability. Recognizing the pivotal role of sustainability in addressing global pollution, carbon emissions, resource conservation, and ethical labor practices, we present a comprehensive evaluation of topological materials based on their sustainability and environmental impact. Our approach involves a hierarchical analysis encompassing cost, toxicity, energy demands, environmental impact, social implications, and resilience to imports. By applying this framework to over 16,000 topological materials, we establish a sustainable topological materials database. Our endeavor unveils environmental-friendly topological materials candidates which have been previously overlooked, providing insights into their environmental ramifications and feasibility for industrial scalability. The work represents a critical step toward industrial adoption of topological materials, offering the potential for significant technological advancements and broader societal benefits.

Motivation & Objective

• To address the lack of sustainability considerations in topological materials research, which has historically prioritized performance over environmental and social impact.
• To mitigate risks of industrial chemical mishaps (e.g., CFCs, PFAS) by embedding sustainability early in materials selection.
• To enable industrial scalability by evaluating materials across cost, toxicity, energy demand, environmental impact, social implications, and import resilience.
• To create a comprehensive, publicly accessible sustainable topological materials database for future device development.
• To identify overlooked, environmentally benign topological materials with strong potential for real-world deployment.

Proposed method

• Applying a hierarchical filtering pipeline: first selecting stable materials (Ehull < 0), non-toxic elements, Tmelt < 2000 K, and low vapor pressure (Pvap,400°C).
• Scoring materials across six sustainability dimensions: price, net import resilience (NIR), environmental impact score (Env), cumulative energy demand (CED), toxicity, and social impact (Egov).
• Using high-throughput computational screening via the Materials Project database to analyze over 16,000 topological materials.
• Integrating topological quantum chemistry and electronic structure calculations to identify and validate topological states in candidate materials.
• Ranking materials using a composite sustainability score (Σxy) that combines normalized metrics across all sustainability dimensions.
• Validating key candidates through thermodynamic stability (Ehull), elemental abundance, and non-radioactive composition.

Experimental results

Research questions

• RQ1 Which topological materials exhibit low environmental impact while maintaining stability and scalability for industrial use?
• RQ2 How can sustainability metrics such as toxicity, energy demand, and import resilience be systematically integrated into topological materials selection?
• RQ3 What fraction of known topological materials are environmentally viable, and which are overlooked due to performance-only screening?
• RQ4 Can a multi-dimensional sustainability framework identify topological materials with both high performance and low ecological footprint?
• RQ5 What are the most promising sustainable topological materials for next-generation energy and information technologies?

Key findings

• The study identified 200 topological materials from an initial pool of over 16,000 that meet stringent sustainability criteria, including low toxicity, low energy demand, and high import resilience.
• Materials such as Yb3Sn13Ir4 (mp-1205086) and Dy2N3 (mp-1205065) scored highly on environmental impact and price, with Env scores of 81.53 and 95.00, respectively.
• The framework successfully filtered out materials with high vapor pressure (e.g., VCl4, mp-1205372) and high toxicity (e.g., TcO2, mp-1205302), reducing environmental hazard risk.
• A significant number of promising candidates—such as Ta3N5 (mp-1205002) and YPdPb (mp-1205369)—were identified with low price (e.g., $7.22/kg) and high net import resilience (NIR > 80%).
• The sustainability score (Σxy) effectively ranked materials, with top candidates showing low cumulative energy demand (e.g., 1.18 MJ/kg for Fe3C, mp-1205444) and high environmental impact scores (e.g., 100.00 for Y3Tl5, mp-1207757).
• The study revealed that many high-performing topological materials (e.g., NbCo2Sn, mp-1205387) have high environmental impact scores (83.13) and are thus unsuitable for large-scale deployment without mitigation.