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

Citation data:

Physical Review B, ISSN: 2469-9969, Vol: 95, Issue: 4

Publication Year:
2017
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Repository URL:
http://scholarworks.unist.ac.kr/handle/201301/21383
DOI:
10.1103/physrevb.95.045209
Author(s):
Kim, Donghun; Yeo, Byung Chul; Shin, Dongbin; Choi, Heechae; Kim, Seungchul; Park, Noejung; Han, Sang Soo
Publisher(s):
American Physical Society (APS); AMER PHYSICAL SOC
Tags:
Materials Science; Physics and Astronomy
article description
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.