Journal
PHYSICAL REVIEW B
Volume 85, Issue 20, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.201202
Keywords
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Funding
- US Department of Energy, Office of Science, Office of Basic Energy Sciences, Energy Frontier Research Centers [DE-AC36-08GO28308]
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Transition-metal oxides with partially filled d shells are typically Mott or charge-transfer insulators with notoriously poor transport properties due to large effective electron/hole masses or due to carrier self-trapping. Employing band-structure calculations and ab initio small-polaron theory for MnO and Fe2O3, we explore the potential of d(5) oxides for achieving desirable semiconducting properties, e. g., in solar energy applications. The quantification of self-trapping energies and the trends with the coordination symmetry suggest strategies to overcome the main bottlenecks, i.e., the tendency for self-trapping of holes due to Mn(II) and of electrons due to Fe(III).
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