報告題目：二維材料數據庫(2DMatPedia)的構建及能源材料篩選范例
報告人：馮元平 教授
報告時間：2022年09月03日，09:30-11:30
報告地點：騰訊會議 723-169-730
報告摘要：New materials are essential and urgently needed for future technologies, but how to develop such materials in a fast and economical way is the challenge. Recently, materials Genome approach which integrates computational, data analytics and experimental research has emerged as a new paradigm for discovery of new materials. In this talk, besides an overview on this new paradigm and an outlook for the future, I will focus on our recent work in developing a materials genome for two-dimensional (2D) materials. 2D materials have attracted tremendous amount of interest because their unique properties are expected to lead to new technologies, including low power consumption, high efficiency energy storage and conversion devices. In an effort of systematic 2D materials discovery, we have been using both the top-down and the bottom-up approaches to generate 2D structures. On one hand, monolayer structures are theoretically exfoliated from layered three-dimensional structures by a topology-based algorithm. On the other hand, new 2D materials are systematically generated by chemical substitution of elements in known 2D compounds by similar elements. High throughput first-principles calculations are carried out to study their basic properties. The database, 2DMatPedia, is publicly available (http://www.2dmatpedia.org/) and provides a good starting point for further material screening, data mining, data analysis and artificial intelligence applications. A few materials design examples will be discussed, including high-throughput screening of transition metal single atom catalysts anchored on MoS2 for nitrogen fixation, high-throughput identification of exfoliable 2D materials with active basal planes for hydrogen evolution, high throughput computational screening of vertical 2D van der Waals heterostructures for high-efficiency excitonic solar cells, etc.
報告人簡介：馮元平，1982年蘭州大學本科畢業后，赴美國伊利諾理工大學深造。1987年獲物理學博士學位。其后在美國普渡大學從事博士后研究三年。1990年加入新加坡國立大學，任教至今。馮元平多年來一直從事計算物理和材料方面的研究。近年來主要運用第一原理計算以及材料基因方法，研究新型材料的特性以及預測新材料。研究的材料包括稀磁半導體，石墨烯及其它二維材料，高介電常數氧化物，磁記錄材料，自旋電子學材料和器件等。其中很多工作是在和實驗研究緊密合作下完成。迄今共發表600余篇科學論文。從2007至2014年，馮元平曾出任新加坡國立大學物理系主任。之前曾任新加坡國立大學理學院副院長 (1999-2000)，新加坡國立大學理學院信息科學與應用中心主任 (1998-2001) 等職。馮元平目前還擔任新加坡材料研究協會副會長，國際材料研究聯合會 (IUMRS) 執委，第二副主席。馮元平于2012年當選為美國物理學會會士，2013年當選為亞太材料科學院院士。擔任《國際計算材料與工程》季刊(International Journal of Computational Materials Science and Engineering)的主編，同時也是若干其他雜志(Progress in Natural Science: Materials International, Materials Transactions,等)的編委。
