Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 112, Issue 51, Pages 20241-20245Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp807439q
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Funding
- Chinese Academy of Sciences
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The quantum confinement effect, electronic properties, and optical properties of TiO2 nanowires in rutile structure are investigated via first-principles calculations. We calculate the size- and shape-dependent band gap of the nanowires and fit the results with the function E-g = E-g(bulk) + beta/d(alpha). We find that the quantum confinement effect becomes significant for d < 25 angstrom, and a notable anisotropy exists that arises from the anisotropy of the effective masses. We also evaluate the imaginary part of the frequency-dependent dielectric function [epsilon(2)(omega)] within the electric-dipole approximation, for both the polarization parallel [epsilon(parallel to)(2)(omega)] and the perpendicular [epsilon 1/2(omega)] to the axial (c) direction. The band structure of the nanowires is calculated, with which the fine structure of epsilon(parallel to)(2)(omega) has been analyzed.
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