First-Principles Study on Band Structure of M-Doped TiO2 (M = Ag, Co, Cr, Mn, Sb, Zn)
The electronic structures of rutile TiO2 doped with metals were investigated by means of the first-principle calculations based on density functional theory. Calculations were performed with the Materials Studio program package in CASTEP module. The results indicate that
band gap of TiO2 was reduced by doping metals such as Sb, Zn, Mn, Co, Ni and Ag, and the position of DOS shifted to lower place. These effects facilitated the migration of charge carriers and enhanced photo activity. From our calculated results, we can definite the mechanism of
metal-doped influence on the photo activity.
Keywords: BAND STRUCTURE; FIRST-PRINCIPLES; TIO2
Document Type: Research Article
Publication date: 01 November 2017
- Journal of Nanoelectronics and Optoelectronics (JNO) is an international and cross-disciplinary peer reviewed journal to consolidate emerging experimental and theoretical research activities in the areas of nanoscale electronic and optoelectronic materials and devices into a single and unique reference source. JNO aims to facilitate the dissemination of interdisciplinary research results in the inter-related and converging fields of nanoelectronics and optoelectronics.
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