Directional Design of Materials Based on the Multi-Objective Optimization: A Case Study of Two-Dimensional Thermoelectric SnSe
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.
Keywords
Cite
@article{arxiv.1710.05072,
title = {Directional Design of Materials Based on the Multi-Objective Optimization: A Case Study of Two-Dimensional Thermoelectric SnSe},
author = {Shenshen Yan and Yi Wang and Zhibin Gao and Yang Long and Jie Ren},
journal= {arXiv preprint arXiv:1710.05072},
year = {2021}
}
Comments
11 pages, 8 figures, 4 tables, published as Chin.Phys.Lett. Vol.38, No.2 (2021) 027301, and can be found in http://cpl.iphy.ac.cn/10.1088/0256-307X/38/2/027301