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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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Dissimilar anisotropy of electron versus hole bulk transport in anatase TiO2: Implications for photocatalysis

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Title
Dissimilar anisotropy of electron versus hole bulk transport in anatase TiO2: Implications for photocatalysis
Author
Kim, DonghunYeo, Byung ChulShin, DongbinChoi, HeechaeKim, SeungchulPark, NoejungHan, Sang Soo
Issue Date
201701
Publisher
AMER PHYSICAL SOC
Citation
PHYSICAL REVIEW B, v.95, no., pp.045209 -
Abstract
Recent studies on crystal facet manipulation of anatase TiO2 in photocatalysis have revealed that reduction and oxidation reactions preferably occur on (100)/(101) and (001) facets, respectively; however, a fundamental understanding of their origin is lacking. Here, as a result of first-principles calculations, we suggest that a dissimilar trend in the anisotropy of electron vs hole bulk transport in anatase TiO2 can be a dominant underlying mechanism for the difference in photochemical activity. Photoexcited electrons and holes are driven to different facets, i.e., electrons on (100)/(101) and holes on (001), leading to the observed preference for either reduction or oxidation. This trend of electrons vs holes found in pure TiO2 applies even for cases where a variety of dopants or defects is introduced.
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DOI
http://dx.doi.org/10.1103/PhysRevB.95.045209
ISSN
2469-9950
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