Multiferroic Photocatalysts: A Density Functional Theory Study of Electronic and Optical Properties

Multiferroic materials, exhibiting the coexistence of ferroelectricity and magnetism, have emerged as promising candidates for advanced photocatalytic applications. In this study, a comprehensive first-principles investigation based on Density Functional Theory (DFT) is carried out to analyse the electronic structure, optical properties, and photocatalytic mechanisms of selected multiferroic materials, namely BiFeO₃, TbMnO₃, and YMnO₃. The band structure, density of states (DOS), charge density distribution, and optical absorption spectra are systematically examined. The results reveal that these materials possess suitable band gaps in the visible region and exhibit strong orbital hybridisation, which enhances charge carrier mobility. Furthermore, intrinsic polarisation in multiferroics significantly improves charge separation, thereby reducing recombination losses. The findings provide crucial insights into the design of efficient photocatalysts for solar energy conversion and environmental remediation.