High-throughput evaluation in nitrogen doping of amorphous titanium dioxide.

Haycock, Barry J.; Lander, Gary; Rice, M. Kylee; Prasai, Kiran; Prasai, Binay; Drabold, David A.; Lewis, James P.

We present an ab-initio investigation of the structural, electronic, and optical properties of substitutional nitrogen doping of a-TiO2. Through observation of multiple N-doped amorphous structures, we find additional localized tail states within the band gap. Some structures show these states nearly 1 eV above the valence band, while most structures show these states very close to the valence band edge. We also observe a general trend of increasing cohesive energy with increasing distance between nitrogen impurities, suggesting the tendency for nitrogen to form localized clusters within the material.

NITROGEN; TITANIUM dioxide; AB-initio calculations; DOPING agents (Chemistry); PHOTOCATALYSIS; METAL inclusions; BAND gaps

Physica Status Solidi (B), 2014, Vol 251, Issue 6, p1225

0370-1972

Academic Journal

10.1002/pssb.201451010