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arXiv · 1303.4552

Electronic and optical properties of Cr and Cr-N doped anatase TiO2 from screened Coulomb hybrid calculations

Veysel Celik·Ersen Mete
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Abstract

We studied the electronic and atomic structures of anatase TiO2 codoped with Cr and N using hybrid density functional theory calculations. Nonlocal screened Hartree-Fock exchange energy is partially mixed with traditional semilocal exchange part. This not only heals the band gap underestimation but also improves the description of anion/cation-driven impurity states and magnetization of the dopants. Cr and/or N doping modifies the valence and conduction band edges of TiO2 leading to significant band gap reduction. Hence, Cr, N and Cr-N doped TiO2 are promising for enhanced photoactivity.

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Veysel Celik, Ersen Mete. 2013-03-19. Electronic and optical properties of Cr and Cr-N doped anatase TiO2 from screened Coulomb hybrid calculations. https://doi.org/10.1088/0953-8984%2F25%2F36%2F365502

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