The efficient and economical solar energy conversion device is a long-standing goal of clean and sustainable energy research. We mainly focus on the metal oxides and silicon interfaces. When the oxide forms an interface with silicon or other metal oxide materials, the interface can exhibit properties that are completely different from bulk materials. In other words, interface phases can be distinct from bulk phases. However, a fundamental understanding of synthesis-structure-property relationships is of the lack. By using first principles density functional theory computations and other computational tools, we aim to enable rapid and accurate prediction of atomic and electronic structure at realistic oxides/silicon and aqueous/oxides interfaces.