Band gap tailoring of Nd[sup 3+]-doped TiO[sub 2] nanoparticles

Li, W.; Wang, Y.; Lin, H.; Shah, S. Ismat; Huang, C. P.; Doren, D. J.; Rykov, Sergey A.
November 2003
Applied Physics Letters;11/17/2003, Vol. 83 Issue 20, p4143
Academic Journal
Undoped and Nd[sup 3+]-doped TiO[sub 2] nanoparticles were synthesized by chemical vapor deposition in order to tailor the band gap of TiO[sub 2]. The doping reduced the band gap. The band gap was measured by ultraviolet-visible light absorption experiments and by near-edge x-ray absorption fine structure. The maximum band gap reduction was 0.55 eV for 1.5 at. % Nd-doped TiO[sub 2] nanoparticles. Density functional theory calculations using the generalized gradient approximation with the linearized augmented plane wave method were used to interpret the band gap narrowing. The band gap narrowing was primarily attributed to the substitutional Nd[sup 3+] ions which introduced electron states into the band gap of TiO[sub 2] to form the new lowest unoccupied molecular orbital. © 2003 American Institute of Physics.


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