High-Throughput Computational Discovery and Intelligent Design of Two-Dimensional Functional Materials for Various Applications

作     者：Lei Shen Jun Zhou Tong Yang Ming Yang Yuan Ping Feng 

作者机构：Department of Mechanical EngineeringNational University of SingaporeSingapore 117575Singapore Institute of Materials Research and EngineeringAgency for ScienceTechnology and Research(A*STAR)138634Singapore Department of PhysicsNational University of SingaporeSingapore 117551Singapore Department of Applied PhysicsThe Hong Kong Polytechnic UniversityHung HomKowloonHong Kong SARChina 

出 版 物：《Accounts of Materials Research》 (材料研究述评（英文）)

年 卷 期：2022年第3卷第6期

页      面：572-583页

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 

基　　金：supported by the Ministry of Education,Singapore,under its MOE AcRF Tier 2(award MOE2019-T2-2-030) an RSB grant(no.C-144-000-207-532) MOE Tier 1(grant nos.R-144-000-441-114,R-144-000-413-114,R-265-000-651-114,and R265-000-691-114) 

主　　题：ferroelectric Outlook overcome 

摘      要：Novel technologies and new materials are in high demand for future various applications to overcome the fundamental limitations of current *** example,the nanomaterials are in high demand for the miniaturization of electric *** is one of the most viable solutions for green electric *** single-atom catalysts can provide a 100%utilization *** hold promise for applications in energy conversion and ***-dimensional(2D)materials show promising applications in various applications because they can be tailored to the specific property on which a technology is based and may be compatible with other *** the number of experimentally discovered 2D materials is growing,the speed is very slow and only a few dozen 2D materials have been synthesized or exfoliated since the discovery of ***,a novel computational technique,dubbed high-throughput computational materials design,has become a burgeoning area of materials science,which is a combination of quantum mechanical theory,materials information,and database construction with intelligent data *** new and powerful tool can greatly accelerate the discovery,design,and application of 2D materials by creating a database containing a large number of 2D materials with calculated fundamental properties and then intelligently mining(via high-throughput automation or machine learning)the database in the search for 2D materials with the desired properties for particular applications,such as energy conversion/storage,catalysis,water purification,electronics,and *** this Account,we summarize our recent progress in the emerging area of 2D materials discovery,database construction,2D functional materials design,and device development by quantum-mechanical modeling,high-throughput calculations,and machine learning inspired by the materials genome *** developed an open 2D materials database−2D materials encyclopedia(2DMatPedia;h