期刊
MODERN PHYSICS LETTERS B
卷 27, 期 15, 页码 -出版社
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0217984913501133
关键词
TiO2; Sc-doping; hole polaron; microstructure; DFT plus U
First-principles calculations based on the density functional theory (DFT) within the generalized gradient approximation (GGA) have been used to study Sc-doped TiO2, rutile and anatase, crystals. Local defect microstructure, electronic and electrical properties have been obtained and discussed in the present work. Large radius hole polaron state found here points out to the possibility of p-type electrical conductivity in Sc-doped titania.
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