First-principles calculations to investigate structural, elastic, electronic, optical, and magnetic properties of Hg2WO4 for photocatalytic applications

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 mono-clinic 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.

Automated summary

In this work, the structural, elastic, electronic, optical, and magnetic properties of Hg2WO4 are investigated using CASTEP simulation tool. The calculations reveal that Hg2WO4 has a stable C-centered monoclinic structure with space group C2/c. It is found to be a ductile material and has an indirect band gap of 2.14 eV. The optical study shows that it has good photosensitivity in the visible light region and the spin-polarized treatment confirms its antiferromagnetic nature.