e06 材料基因组 - 中国材料研究学会.pdfVIP

E06. 材料基因组 分会主席：张统一、谢建新、王崇愚、陈立泉、张金仓 E06-01(K) Towards a Genome for Advanced Two Dimensional Materials 1,2* 1 1 2 3,4 5,6 Yuan Ping Feng （冯元平）, Jun Zhou , Jiajun Linghu , Miguel Dias Costa , Lei Shen , Kristin Persson , Shyue Ping Ong7 1. Department of Physics, National University of Singapore, Singapore 2. Centre for Advanced Two-Dimensional Materials, National University of Singapore, Singapore 3. Department of Mechanical Engineering, National University of Singapore, Singapore 4. Engineering Science Programme, National University of Singapore, Singapore 5. Lawrence Berkeley National Laboratory, Berkeley, CA, USA 6. Department of Materials Science and Engineering, University of California, Berkeley, CA, USA 7. Nanoengineering Department, Jacob School of Engineering, University of California, San Diego, CA, USA Given the enormous interest and potential applications of two-dimensional (2D) materials and the importance of discovering more 2D materials, we are in process of developing a genome for advanced 2D materials. I will give an update on the progress of this project. To generate initial data for the 2D materials database, we screened all three-dimensional (3D) materials in the Materials Project database and identified a large number of potential layered materials by applying simple rules based on inter-atomic plane spacing and bonded clusters of atoms in the structure. Exfoliation energies of these materials are calculated to identify structures that can be exfoliated into 2D materials. High-throughput first-principles calculations are then performed to obtain properties of these 2D materials. Separately, high throughput computational screening was performed on 50 2D materials and 1000