First-principles screening visible-light active delafossite ABO2 structures for photocatalytic application

Abstract

Delafossite structures with composition ABO2 have attracted great attention for various applications owing to their adjustable electric and optical properties. However, the photocatalytic usage of ABO2 materials is still limited, owing to the various composition of chemical elements which makes it hard to be studied and fabricated. In this work, the stabilities, electronic, and optical properties of 40 kinds of Ag and Cu based delafossite ABO2 materials have been investigated to tap the potential of photocatalytic applications by performing first-principle calculations. The bulk structure of ABO2 are derived by minimizing the total energy. The electronic properties have been studied through the calculations of band structure, density of states (DOS), and work functions by using the method of GGA + U. The calculated results indicate that 4 kinds of them has superior stability, as well as appropriate electronic and optical properties for photocatalytic applications. Among them Cu3Zn2TaO6 has the highest visible light absorption coefficient, indicating its immense potential for photocatalytic applications. This work presented some based physical properties of Ag and Cu based ABO2 structures, and will promote the applications of ABO2 materials.