Solar energy conversion materials need to fulfill simultaneously a number of requirements in regard of their band-structure, optical properties, carrier transport, and doping. Despite their desirable chemical properties, e.g., for photo-electrocatalysis, transition-metal oxides usually do not have desirable semiconducting properties. Instead, oxides with open cation d-shells are typically Mott or charge-transfer insulators with notoriously poor transport properties, resulting from large effective electron/hole masses or from carrier self-trapping. Based on the notion that the electronic structure features (p-d interaction) supporting the p-type conductivity in d10 oxides like Cu2O and CuAlO2 occurs in a similar fashion also in the d5 (high-spin) oxides, we recently studied theoretically the band-structure and transport properties of the prototypical binary d5 oxides MnO and Fe2O3 [PRB 85, 201202(R)].  We found that MnO tends to self-trap holes by forming Mn+III, whereas Fe2O3 self-traps electrons by forming Fe+II. However, the self-trapping of holes is suppressed by when Mn is tetrahedrally coordinated, which suggests specific routes to design novel solar conversion materials by considering ternary Mn(II) oxides or oxide alloys. We are presenting theory, synthesis, and initial characterization for these novel energy materials.Supported by the US Department of Energy, Office of Basic Energy Sciences as part of an Energy Frontier Research Center.

Novel solar energy conversion materials by design of Mn(II) oxides

245th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.