Embracing imperfection: Understanding and leveraging how defects can be used to tune the optoelectronic properties of transition metal oxides
Point defects and impurities in extended systems play a pivotal role in determining materials properties and performance, particularly in optoelectronic devices. Understanding and predicting the behavior of such materials imperfections at a microscopic level remains an outstanding challenge that will draw from the intersections between materials chemistry and solid-state physics. In this talk, I will present how first-principles calculations may be used to achieve atomic-level insights in the transition metal oxides and discuss the impacts that these insights bring to energy sustainability technologies. I will describe my work for two such oxides: (1) how coloration in electrochromic tungsten oxide can be predicted from the calculation of optical spectra and (2) how the surface composition of bismuth vanadate may be directly linked to enhanced photocurrent generation in photoelectrochemical devices. Finally, I will conclude the talk on broader open questions that the study of materials defects is poised to tackle next.
Host: Cyrus Dreyer