Defect-Induced Photoconductivity in Layered Manganese Oxides: A Density Functional Theory Study
Abstract
Enhanced photoconductivity of layered Mn(IV)O2 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.
- Publication:
-
Physical Review Letters
- Pub Date:
- April 2008
- DOI:
- Bibcode:
- 2008PhRvL.100n6601K
- Keywords:
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- 72.40.+w;
- 61.72.Bb;
- 61.72.uj;
- 73.22.-f;
- Photoconduction and photovoltaic effects;
- Theories and models of crystal defects;
- III-V and II-VI semiconductors;
- Electronic structure of nanoscale materials: clusters nanoparticles nanotubes and nanocrystals