Microscopic properties of interstitial hydrogen impurity in TiO2

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We investigated the atomic and electronic structures of interstitial hydrogen impurity in rutile TiO2 and anatase TiO2 through first-principles pseudopotential calculations. The interstitial H atom is attached to the nonbonding p-orbital of an oxygen atom, forming a hydroxyl ion. In rutile TiO2, it is located between two oxygens on an ab-plane. In anatase TiO2, the O-H direction is located along a cubic a-direction. The H is found to be electrically positively charged, and the H impurity level is located above the conduction band minimum, indicating that the H-int is a shallow donor-like impurity. Its contamination should lead to n-type conductivity.
Publisher
KOREAN PHYSICAL SOC
Issue Date
2006-12
Language
English
Article Type
Article; Proceedings Paper
Keywords

TITANIUM-DIOXIDE; OPTICAL-PROPERTIES; CHARGE CARRIERS; RUTILE; TEMPERATURE; PSEUDOPOTENTIALS; PHOTOCATALYSIS; CRYSTALS; BROOKITE; ANATASE

Citation

JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.49, pp.S473 - S476

ISSN
0374-4884
URI
http://hdl.handle.net/10203/228691
Appears in Collection
NT-Journal Papers(저널논문)
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