Transition metal oxides (TMOs) have been the most promising candidates for important energy conversion and storage applications, including solar energy conversion and Li-ion batteries. However, their efficiency has been fundamentally limited by their poor carrier transport properties,<br/>mainly due to the strong electron-phonon interactions that cause trapping of free electrons or holes by the local lattice distortion and forming so-called “small polarons”. These small polarons conduct through thermally activated hopping between atoms instead of intra-band conduction. In this talk, we developed a theoretical framework based on Landau-Zener theory extended to non-adiabatic electron transfer, coupled with random walk simulations to obtain the small polaron mobility of pristine and doped TMOs. We found certain dopants that have “replusive interactions” with polarons can boost the polaron hopping conduction in TMOs such as Mo in BiVO<sub>4</sub>, which shines light on overcoming fundamental limitation of poor carrier conduction in TMOs.<br/>

Boost small polaron transport in transition metal oxides by atomic doping

256th National Meeting (2018)

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