Photocatalytic activity of carbon nanotube/Ag3PO4 hybrid from first-principles study

Nosrat Madadi Mahani

Abstract

Pure silver phosphate (Ag₃PO₄) is an indirect semiconductor which has super photooxidative capabilities under visible light irradiation. Also, it can be used as a photocatalyst due to the rapid recombination of electron–hole pairs. The low structural stability of pure Ag₃PO₄ is the major factor militating against its use for practical applications. Under visible light irradiation, carbon nanotubes (CNTs) can increase the stability and photocatalytic activity of Ag₃PO₄. This study investigated the photocatalytic activity and stability of the CNT (6, 0)/Ag₃PO₄ hybrid by analyzing the geometric, electronic and optical properties with the density functional theory method. Semimetallic single-walled carbon nanotubes (SWCNT) (6, 0) may chemically or physically interact with the Ag₃PO₄ surface depending on its relative orientations. As its surface is exposed by SWCNT (6, 0), Ag₃PO₄ becomes a direct band gap semiconductor. The small band gap makes the CNT/Ag₃PO₄ hybrid absorb sunlight from the ultraviolet to the infrared region