Journal
PHYSICAL REVIEW LETTERS
Volume 100, Issue 14, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.100.146601
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Enhanced photoconductivity of layered Mn(IV)O-2 containing protonated Mn(IV) vacancy defects has been recently demonstrated, suggesting new technological possibilities for photoelectric conversion based on visible light harvesting. Using spin-polarized density functional theory, we provide the first direct evidence that such defects can indeed facilitate photoconductivity by (i) reducing the band-gap energy and (ii) separating electron and hole states. Our results thus support the proposition that nanosheet MnO2 offers an attractive new material for a variety of photoconductivity applications.
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