Hydrogen-free defects in hydrogenated black TiO2

Title
Hydrogen-free defects in hydrogenated black TiO2
Authors
김승철최희채문성이송태섭
Keywords
Black TiO2; DFT; intrinsic defect; reducing condition; photocatalyst
Issue Date
2018-08
Publisher
Physical chemistry chemical physics : PCCP
Citation
VOL 20, NO 30-19876
Abstract
Black anatase TiO2 has surprisingly enhanced solar energy harvesting efficiency and electrical conductivity, which makes it a promising material in a wide range of energy and environmental applications. Several experimental and theoretical studies have successfully revealed the mechanisms of band gap reduction by surface hydrogenation of anatase TiO2. However, recent experimental evidence suggests the existence of bulk point defects that yield infrared (B1.0 eV) photoabsorption and high conductivity of black anatase TiO2. In the current study, using a combination of ab initio molecular dynamics simulations and electronic structure calculations, we successfully explain the physical properties, metallicity, and infrared/microwave absorption (i.e., black color) of highly reduced anatase TiO2 crystal in a hydrogenated state with a newly found pair defect (Tii– VO)4+. Hydrogen atoms in the bulk are unnecessary to understand the observed properties
URI
http://pubs.kist.re.kr/handle/201004/68069
ISSN
1463-9076
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KIST Publication > Article
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