Jun Zhou, Lei Shen, Miguel Dias Costa, Yuan Ping Feng*
National University of Singapore, Singapore
Abstract: Two-dimensional (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 the top-down 2D compounds by similar elements from the same group in the periodic table. High throughput first-principles calculations are carried out to study their physical properties. This database 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 [Zhou et al. Scientific Data, 6, 86 (2019)]. As preliminary applications, we have used this platform to design bilayer heterostructure excitonic solar cells [Linghu et al., ACS Applied Materials and Interfaces, 10, 32142 (2018)], search for layered and 2D electrides or electrenes [Zhou et al. Chemistry of Materials, 31, 1860 (2019); Zhou et al. arXiv:1904.04952], and identify transition metals for single atom catalysis based on single layer MoS2.
Keywords：High throughput calculations; 2D materials; database; materials design
Prof. Feng received his B.Sc. degree from Lanzhou University in 1982 and Ph.D. from Illinois Institute of Technology in 1987. 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, an Academician of the Asian Pacific Academy of Materials. He served as the Head of Physics Department at NUS from 2007 to 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 (MRS-S).
Email: phyfyp@nus.edu.sg