Directional Design of Materials Based on Multi-Objective Optimization: A Case Study of Two-Dimensional Thermoelectric SnSe
Shenshen Yan1 , Yi Wang1 , Zhibin Gao1,2 , Yang Long1 , and Jie Ren1,3*
1 Center for Phononics and Thermal Energy Science, China-EU Joint Lab on Nanophononics, Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, School of Physics Science and Engineering, Tongji University, Shanghai 200092, China2 Department of Physics, National University of Singapore, Singapore 117551, Republic of Singapore3 Shanghai Research Institute for Intelligent Autonomous Systems, Tongji University, Shanghai 200092, China
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.
收稿日期: 2020-11-09
出版日期: 2021-01-27
:
61.46.-w
(Structure of nanoscale materials)
73.22.-f
(Electronic structure of nanoscale materials and related systems)
73.50.Lw
(Thermoelectric effects)
63.22.-m
(Phonons or vibrational states in low-dimensional structures and nanoscale materials)
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2021, Vol. 38 
