Directional Design of Materials Based on Multi-Objective Optimization: A Case Study of Two-Dimensional Thermoelectric SnSeSupported by the National Natural Science Foundation of China (Grant Nos. 11935010 and 11775159), the Shanghai Science and Technology Committee (Grant Nos. 18ZR1442800 and 18JC1410900), and the Opening Project of Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology.

Abstract

The directional design of functional materials with multi-objective constraints is a big challenge, in which performance and stability are determined by a complicated interconnection of different physical factors. We apply 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 via the above methods. We identify several novel metastable 2D SnSe structures with simultaneously lower free energy and better thermoelectric performance in their experimentally reported monolayer structures. We hope that the results of our work on the multi-objective Pareto Optimization method will represent a step forward in the integrative design of future multi-objective and multi-functional materials.