First-principles investigation of two-dimensional 1T-TiO2

초록

We perform first-principles calculations to investigate a two-dimensional 1T phase of TiO2. Our results indicate that electronic band gap, electron and hole effective mass, and structural stability of an 1T phase are comparable to those of bulk and the other two-dimensional phases. 1T-TiO2 is predicted to be easily achieved by exfoliation from bulk hexagonal NaTiO2, and the obtained phase is dynamically stable. In addition, we find that mechanical strain significantly influences the electronic structure of 1T-TiO2, and even it causes a transition from indirect to direct band gap.

키워드