The formation of conducting channels of Ti4O7 inside TiO2-based memristors is believed to be the origin for the change in electric resistivity of these devices. While the properties of the bulk materials are reasonably known, the interface between them has not been studied up to now mostly due to their different crystalline structures. In this work we present a way to match the interfaces between TiO2 and Ti4O7 and subsequently the band offset between these materials is obtained from density functional theory based calculations. The results show that while the valence band is located at the Ti4O7, the conduction band is found at the TiO2 structure, resulting into a type II interface. In this case, the Ti4O7 would act as a donor to the TiO2 matrix.
@article{arxiv.1501.05564,
title = {DFT+U simulation of the Ti${}_4$O${}_7$-TiO${}_2$ interface},
author = {A. C. M. Padilha and A. R. Rocha and G. M. Dalpian},
journal= {arXiv preprint arXiv:1501.05564},
year = {2016}
}