Materials Science Research Lecture
Data-driven discovery of functional materials utilizing a 2D electronic structure database
Abstract: In this talk I will introduce a comprehensive materials database including structural, electronic, and mechanical properties of single-layer two dimensional (2D) compounds. These 2D compounds are identified by data-mining the ICSD database and classified by their plane groups based on 2D symmetry operations. High-symmetry k-points in the first Brillouin zones are assigned for each plane group and full band structures of these 2D materials are evaluated using PBE and HSE06 hybrid functional. These electronic structure data provides a fertile ground for the future discovery of 2D compounds for solar energy conversion, electronics, and optoelectronics. As a benchmark of the power of this database for 2D materials discovery and design, I will present the discovery of novel 2D materials with different functionalities. I will also briefly introduce preliminary work on the use of data-driven approach for the discovery of functional defects in 2D compounds for quantum computing and quantum information processing.
About the speaker: Qimin Yan completed an undergraduate degree in Applied Physics at Xi'an Jiaotong University in 2003, a masters degree in Physics at Tsinghua University (China) in 2006, and a PhD in Materials Science in 2012 at UC Santa Barbara under the supervision of Prof. Chris Van de Walle and Prof. Matthias Scheffler. Qimin started his postgraduate career at UCSB with Prof. Chris Van de Walle before moving to Berkeley in 2013 as a Postdoc Fellow working with Prof. Jeffrey B. Neaton at the Molecular Foundry, LBNL and the Department of Physics, UC Berkeley. In summer 2016, he joined the Department of Physics at Temple University as an assistant professor.
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