JOURNAL OF SHANDONG UNIVERSITY(NATURAL SCIENCE) ›› 2016, Vol. 51 ›› Issue (1): 20-26.doi: 10.6040/j.issn.1671-9352.0.2015.262

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The optical properties of N doped rutitle TiO2: first-principles calculations

LIN Xue-ling, PAN Feng-chun, CHEN Huan-ming   

  1. School of Physics and Electric Information Engineering, Ningxia University, Yinchuan 750021, Ningxia, China
  • Received:2015-05-28 Online:2016-01-16 Published:2016-11-29

Abstract: The electronic structure and optical properties of N doped rutile TiO2 systems were investigated by the first-principles calculations of LDA+U method with U for Ti-3d and O-2p (UTi-3d=7 eV,UO-2p=4 eV). The calculations results show that the impurity energy level is introduced due to the coupling between O-2p and N-2p, and the band-gap is reduced because of the N dopant, which both can increase the TiO2 absorption edge to the visible region, and therefore facilitate the enhancement of the photocatalytic efficiency. The coupling of O-2p and N-2p states near the Fermi level forms the π bonds. The energy difference between the occupied π bonds and unoccupied σ bonds is 0.4 eV, which implies that the optical absorption-edge is in the infrared region. In other words, the N dopant makes the absorption-edge red shift.

Key words: N doped, TiO2, optical properties, the first-principles

CLC Number: 

  • X703
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