Ab initio study of electronic and optical properties of Fe doped anatase TiO2 (101) surface

作者：Toprek Dragan; Koteski Vasil; Belosevic Cavor Jelena; Ivanovski Valentin; Umicevic Ana

来源：Computational and Theoretical Chemistry, 2017, 1120: 17-23.

DOI：10.1016/j.comptc.2017.09.024

• Anatase TiO 2 (1 0 1) surface
• Ab-initio calculations
• Fe doping
• Electronic properties
• Optical properties

Abstract(#br)In this paper we investigated the effects of Fe -doping of the anatase TiO 2 (1 0 1) surface on the crystal structure, electronic and optical properties, and impurity formation energy by means of density functional theory (DFT). The calculations were performed by the SIESTA DFT code and...

• 出版日期2017-11-15