报告题目：Computation, Database and (2D) Materials Design in the New Era
主持人（邀请人）： 张立军 教授
会议ID: 411 685 714
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. While experimental studies take time and require a lot of resources, computational study, particularly first-principles calculations, provides a complementary and increasingly important role in materials discovery. Recently, materials Genome which integrates computational, data analytics and experimental approaches 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. Their unique properties are expected to lead to new technologies. 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 2D materials for 2D magnetic electrides, 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.
Feng Yuan Ping studied in Lanzhou University from Feb 1978 to July 1982 and Illinois Institute of Technology from Sept 1982 to May 1987 under the CUSPEA program. After working as a postdoc for three years at Purdue University, he joined the National University of Singapore (NUS) as a faculty member in 1990. He is currently a Professor in the Department of Physics, NUS. His research interest is in computational materials physics, focusing mainly on the understanding of fundamental properties of materials for advanced technologies, and prediction of new materials based on ab-initio electronic structure calculations and genomic approach. Prof. Feng is a fellow of the American Physical Society, a Fellow of Institute of Physics, Singapore, and an Academician of the Asian Pacific Academy of Materials. He served as the Head of Physics Department at NUS from April 2007 to June 2014. He is currently the Second Vice President of International Union of Materials Research Societies (IUMRS), and a Vice President of Materials Research Society of Singapore.