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- Title
THE ELECTRONIC AND OPTICAL PROPERTIES OF X-DOPED <sub>3</sub> (X = Rh, Pd, Ag): A FIRST-PRINCIPLES CALCULATIONS.
- Authors
QIU, BO; YAN, XIN-GUO; HUANG, WEI-QING; HUANG, GUI-FANG; JIAO, CHAO; ZHAN, SI-QI; LONG, JIN-PING; YANG, ZHENG-MEI; WAN, ZHUO; PENG, P.
- Abstract
The electronic and optical properties of X-doped (X = Rh, Pd, Ag) cubic 3 in perovskite structure are investigated using first-principles calculations. The strength of the Ti-O bonds near the substitutional X impurity is found to be weakened by the shorter X-O bonds. Three types of electronic characteristics due to X-doping are demonstrated. X-doping decreases the band gap of 3, extending the optical absorption edge to visible light. Although Pd-doped 3 has the greatest absorption in the visible light region, its photocatalytic activity is lower than that of Rh-doped 3, because the intermediate bands from the 4d orbitals of the Pd dopant act as recombination centers. The theoretical results coincide with the available experimental results.
- Subjects
ELECTRONIC structure; SEMICONDUCTOR doping; OPTICAL properties of metals; ABSORPTION spectra; PHOTOCATALYSIS kinetics; PEROVSKITE; CRYSTAL structure; METAL inclusions
- Publication
International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2014, Vol 28, Issue 9, p-1
- ISSN
0217-9792
- Publication type
Article
- DOI
10.1142/S0217979214500313