1303.4552 (Veysel Celik et al.)

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

Veysel Celik, Ersen Mete

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.

View original: http://arxiv.org/abs/1303.4552