2000 character limit reached
Electronic and optical properties of Cr and Cr-N doped anatase TiO2 from screened Coulomb hybrid calculations (1303.4552v1)
Published 19 Mar 2013 in cond-mat.mtrl-sci and cond-mat.str-el
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.