Excited-electron mediated defect diffusion, secondary electrons, and problems withthermalization

Precise control over defect concentrations and geometries in bulk materials has become a critically important goal for semiconductor electronics and quantum information applications. In this talk, I will present on our simulation work of using electronic excitations, induced by laser or ion irradiation, to trigger defect mobility.
By analyzing secondary electrons emitted from materials surfaces, ion microscopy experiments can be understood better. Due to the high computational cost of the first-principles techniques used to compute such results, I will discuss possible benefits of data-intensive machine learning techniques that may allow extending such simulations to a much larger materials space. I will also point to limitations of these techniques in the context of electron-electron and electron-ion thermalization of excited carriers.