Due to increasingly global environmental and energy crises, visible light semiconductor photocatalyst with a tunable bandgap and optical properties have received attention. This study aid in the design of bifunctional MTaO 3 /SrTiO 3 (010) (M = Na, K) heterostructure photocatalyst material for environmental remediation. In this study, the stability, electronic and optical properties of coupled MTaO 3 and SrTiO 3 are systematically studied using the hybrid HSE06 method. The MTaO 3 /SrTiO 3 (010) heterostructure show high photocatalytic activity under visible light irradiation with good stability and reduced bandgap compared to the bulk SrTiO 3 . The heterostructures formed a type-II band alignment to accelerates the interfacial charge transfer process and the photocatalytic activity. By comparing the relative ratio of effective mass, we could conclude that MTaO 3 /SrTiO 3 (010) heterostructure has not only superior mobility of charge carriers but also higher separation of photoinduced electrons and holes. The band alignment results showed that the MTaO 3 /SrTiO 3 (010) heterostructure are highly efficient for pollutants degradation and energy conversion. Significantly, the origin of the enhanced photocatalytic activity is observed from the O 2p state of SrTiO 3 to the Ta 5d state of MTaO 3 . In summary, this study shows a key role of SrTiO 3 as an electron donor to enhance the optical properties and stability of MTaO 3 /SrTiO 3 (010) heterostructure. * ) radicals. [9] The overall photocatalysis process mainly comprises three key steps, such as charge generation, transfer and consumption, [10] and this process resembles other solar energy conversion processes. [11] The desired efficiency of photocatalyst performance can be optimised only when all the three process is accomplished. Thus, enhancing the efficacy of each step in photocatalysis is an essential route to design new and [a] F. highly suitable photocatalyst materials for application in environmental remediation.Up to now, most reports are focused on TiO 2 with much less information available on other semiconductor-based photocatalysts. Therefore, to optimise the photocatalytic efficiency and offer a satisfactory benchmark for the future development of high-performance photocatalysts, the underlying mechanism of visible light photocatalytic materials are of great importance. Among the enormous active semiconductorbased photocatalysts, the perovskite strontium titanate (SrTiO 3 ) is a promising photocatalyst due to its non-toxicity, high resistance against photocorrosion, low cost, complete removal of contaminants, an abundance of constituent elements, as well as high thermal and chemical stability. [12] Moreover, SrTiO 3 provides a substantial energy for photocatalysis as a result of its high CB edge (-1.13 eV) compared to the most promising anatase TiO 2 (-0.29 eV). [13] Nevertheless, the wider bandgap (3.2 eV) restricts its practical applications to the ultraviolet (UV) region, [14] which comprises 5% of the solar energy. [15] For an effective solar energ...