Abstract
In the present work, structural, elastic, electronic, optical, and magnetic properties of Hg2WO4 are investigated using CASTEP simulation tool. Generalized Gradient Approximation (GGA) along with Perdew-Burke-Ernzerhof (PBE) are employed for the calculation of electronic exchange and correlation energy. In structural analysis, Hg2WO4 is found to be stable with C-centered monoclinic structure having space group C2/c. Material’s ductile nature is confirmed with Pugh’s approximation where calculated B/G ratio is greater than 0.75 and Frantsevich’s rule where v is greater than 0.26. The calculations of electronic properties show that Hg2WO4 has indirect band gap of 2.14 eV. While the optical study reveals that Hg2WO4 has a good photosensitivity in visible light region. Furthermore, the spin-polarized treatment shows that Hg2WO4 is antiferromagnetic in nature. The current findings can be of great importance for the development of efficient photocatalytic materials for water splitting and associated applications.