报告题目：ComputationalDiscovery and Design of Novel Materials for Energy and Electronics Applications

报告人：Aijun Du

QueenslandUniversity of Technology

报告时间：2019年3月21日（星期四）下午14:00

报告地点：前卫南区唐敖庆楼C区603报告厅

报告摘要：

Significant research progress in the field of 2D materials has been madein recent years following the discovery of graphene. Such materials at reduceddimension possesses well-known quantum confinement, which have significantimpact on materials’ electronic structure and catalysis properties. My recentresearch aims to provide in‐depth understanding of material properties atatomic/molecular level and develop novel strategies to manipulate electronicstructure of novel materials through computational physics/chemistry. Theseinclude (i) predicting novel 2D boron hydride nanosheets with Dirac cone bandusing CALYPSO and our theoretical work was further verified in most recentexperiment; (ii) predicting a number of novel symmetry-protected Dirac halfmetallic materials for potential spintronics applications; (iii) predicting 2DMXene as an efficient catalyst for hydrogen evolution reaction which was provedby experiment; (iv) predicting novel single atom decorated porous carbonnitride for carbon dioxide conversion.

举办单位：尊龙凯时物理学院

超硬材料国家重点实验室

计算物理方法与软件创新中心

尊龙凯时省物理学会