First-Principles Study of Excited-States and Dynamics in Renewable Energy Materials

  • [2019-07-17]


    Prof. ZHANG Xu
    Syracuse University


    2019-07-22  15:00


    ROOM 9004, Hefei National Laboratory Building



      Energy materials are at the heart of various renewable energy technologies that are revolutionizing our future. Understanding and predicting excited states and their dynamics is central to many important energy materials problems, including photovoltaics, photocatalysis, photodetectors, photo-synthesis, optoelectronics, light-emitting diodes, and biosensors, to name but a few. In this talk, I will show you our developed large-scale time dependent density functional theory which can predict electronic excitations and dynamics from first-principles.Using this method, we have studied fundamental physical problems underlying the operation of organic and hybrid solar cells, including exciton dissociation, exciton diffusion, charge transport in promising organic and perovskite materials.


    Brief CV:

      PhD from Tsinghua University, Postdoc and assistant Professor (current) in California State University Northridge. My research focuses on first-principles modeling and design of novel materials in the fields of photovoltaics, plasmonics, catalysis and mechanics for energy and mechanical applications. I have developed multiscale quantum mechanics/molecular mechanics method and large-scale time dependent density functional theory method to study both the ground state and excited state phenomena in materials science.


    Hefei National Laboratory for Physical Sciences at the Microscale



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