Bayesian optimization based on a unified figure of merit for accelerated materials screening:A case study of halide perovskites

作     者：Xiwen Chen Chen Wang Zhenzhu Li Zhufeng Hou Wan-Jian Yin 陈曦雯;王陈;李珍珠;侯柱峰;尹万健

作者机构：College of EnergySoochow Institute for Energy and Materials Innovations(SIEMIS)and Jiangsu Provincial Key Laboratory for Advanced Carbon Materials and Wearable Energy TechnologiesSoochow UniversitySuzhou 215006China State Key Laboratory of Structural ChemistryFujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002China Key Lab of Advanced Optical Manufacturing Technologies of Jiangsu Province&Key Lab of Modern Optical Technologies of Education Ministry of ChinaSoochow UniversitySuzhou 215006China 

出 版 物：《Science China Materials》 (中国科学（材料科学（英文版）)

年 卷 期：2020年第63卷第6期

页      面：1024-1035页

核心收录：

学科分类：02[经济学] 0202[经济学-应用经济学] 020208[经济学-统计学] 07[理学] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0714[理学-统计学（可授理学、经济学学位）] 070103[理学-概率论与数理统计] 0701[理学-数学] 0702[理学-物理学] 

基　　金：Yin WJ acknowledges funding support from the National Key Research and Development Program of China(2016YFB0700700) the National Natural Science Foundation of China(11974257,11674237 and 51602211) the Natural Science Foundation of Jiangsu Province of China(BK20160299) the Priority Academic Program Development of Jiangsu Higher Education Institutions(PAPD).The theoretical work was carried out at the National Supercomputer Center in Tianjin and the calculations were performed on TianHe-l(A) 

主　　题：descriptor machine learning Bayesian optimization DFT calculations 

摘      要：The figure of merit is of crucial importance in materials design to search for candidates with optimal *** the field of photovoltaics,the bandgap(E_g)is a well-recognized figure of merit for screening solar cell absorbers subject to the Shockley-Queisser *** this paper,the bandgap as the figure of merit is challenged since an ideal solar cell absorber requires multiple criteria such as stability,optical absorption,and carrier *** criteria make the quantitative description of material candidates difficult and computationally *** halide perovskites as an example,we combine thermodynamic stability(ΔHd)and Eginto a unified figure of merit and use Bayesian optimization(BO)to accelerate materials *** have found that,in comparison to an exhaustive search via multiple parameters,BO based on the unified figure of merit can screen optimal candidates(E_g,PBEbetween 0.6–1.2 eV,ΔHd-29 meV per atom)more ***,the proposed method opens a viable route for the search of optimal solar cell absorbers from a large amount of material candidates with less computational cost.