Paper Title:
Electronic Structure and Optical Properties of Non-Metals (N, F, P, Cl, S)-Doped Cubic NaTaO3 by Density Functional Theory
  Abstract

Electronic structure and optical properties of non-metals (N, S, F, P, Cl) -doped cubic NaTaO3 were investigated systematically by density functional theory (DFT). The results showed that the substitution of (N, S, P, Cl) for O in NaTaO3 was effective in narrowing the band-gap relative to the F-doped NaTaO3. The larger red shift of the absorption edge and the higher visible light absorption at about 520 nm were found for the (N and P)-doped NaTaO3. The excitation from the impurity states to the conduction band may account for the red shift of the absorption edge in an electron-deficiency non-metal doped NaTaO3. The obvious absorption in the visible light region for (N and P)-doped NaTaO3 provides an important guidance for the design and preparation of the visible light photoactive materials.

  Info
Periodical
Advanced Materials Research (Volumes 79-82)
Edited by
Yansheng Yin and Xin Wang
Pages
1245-1248
DOI
10.4028/www.scientific.net/AMR.79-82.1245
Citation
P. L. Han, X. J. Wang, Y. H. Zhao, C. H. Tang, "Electronic Structure and Optical Properties of Non-Metals (N, F, P, Cl, S)-Doped Cubic NaTaO3 by Density Functional Theory", Advanced Materials Research, Vols. 79-82, pp. 1245-1248, 2009
Online since
August 2009
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