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Chemistry Seminar Series 291 (1/25/19)

January 25, 2019 - 1:30pm

Yuan Ping, University of California, Santa Cruz

Abstract:

In this talk, I will discuss effects of defects on two different problems from first-principles calculations: one is to boost small polaron conduction in transition metal oxides by atomic doping, using Mo doped BiVO4 and Li doped CuO as examples; 
another is charge defects in two dimensional (2D) materials as single photon emitters for quantum information applications. 

We will discuss our recent methodology development in coupling Landau-Zener theory with random walk sampling for small polaron mobility in doped metal oxides, and excited state dynamics of charged defects in ultrathin 2D systems from many body perturbation theory. Then we will show you how we use our methodology to discover good dopants/defects for energy conversion and quantum information applications. 

Flyer File: ping_yuan_ccb_flyer.pdf