Review of First-Principles Studies of TiO2: Nanocluster, Bulk, and Material Interface

Abstract

TiO2 has extensive applications in the fields of renewable energy and environmental protections such as being used as photocatalysts or electron transport layers in solar cells. To achieve highly efficient photocatalytic and photovoltaic applications, ongoing efforts are being devoted to developing novel TiO2-based material structures or compositions, in which a first-principles computational approach is playing an increasing role. In this review article, we discuss recent computational and theoretical studies of structural, energetic, electronic, and optical properties of TiO2-based nanocluster, bulk, and material interface for photocatalytic and photovoltaic applications. We conclude the review with a discussion of future research directions in the field.