Directional Design of Materials Based on the Multi-Objective Optimization: A Case Study of Two-Dimensional Thermoelectric SnSe

TL;DR

This paper demonstrates a multi-objective optimization approach to design two-dimensional thermoelectric materials, successfully identifying novel metastable SnSe structures with improved performance and stability.

Contribution

It introduces a multi-objective Pareto optimization method for directional material design, applied specifically to 2D SnSe thermoelectric materials, revealing new stable structures.

Findings

Identified metastable 2D SnSe structures with lower free energy.

Achieved better thermoelectric performance than existing monolayers.

Validated the effectiveness of Pareto optimization in material design.

Abstract

Directional design of functional materials with multi-objective constraints is a big challenge, whose performance and stability are determined by different physics factors entangled with each other complicatedly. In this work, we apply the multi-objective optimization based on the Pareto Efficiency and Particle-Swarm Optimization methods to design new functional materials directionally. As a demonstration, we achieve the thermoelectric design of 2D SnSe materials through the methods. We identify several novel metastable 2D SnSe structures with simultaneously lower free energy and better thermoelectric performance over the experimentally-reported monolayer structures. We hope our results about the multi-objective Pareto Optimization method can make a step towards the integrative design of multi-objective and multi-functional materials in the future.