Modelling Electron Trapping in Titanium Dioxide*

The trapping of electrons in titanium dioxide (TiO₂) underpins a diverse range of applications in areas such as solar energy generation, catalysis, gas sensing and nano-electronics. Predictive modelling of charge trapping using density functional theory remains challenging owing to self-interaction errors present in many widely used approximations. Here, we present a number of practical approaches to predictively model electron trapping in TiO2 and apply them to model the polaronic trapping of electrons and holes in bulk TiO₂ [1] as well as electron trapping at two-dimensional defects such as surfaces, heterointerfaces and grain boundaries [2-5].

[1] R. El-Maslmane and K. P. McKenna, in preparation
[2] S. Wallace and K. P. McKenna, J. Phys. Chem. C 119, 1913 (2015)
[3] K. P. McKenna, Phys. Rev. B 94, 155147 (2016)
[4] S. Wallace and K. P. McKenna, Adv. Mater. Inter. 1, 1400078 (2014)
[5] J. M. Jimenez, G. Bourret, T. Berger and K. P. McKenna, J. Amer. Chem. Soc. 138, 15956 (2016)