Insights into the Role of Surface Properties on the Optical, Electronic and Nanoparticles Morphology of Scheelite BaMoO4

Wide band gap semiconductors, such as barium molybdate (BaMoO4), remain to attract much interest due to their excellent optical, catalytic, and electronic applications. Herein, computational simulations based on the density functional theory (DFT) calculations were carried out to conduct a systematic study of the electronic, structural, and catalytic properties of BaMoO4 bulk and its (001), (112), (101), (110), (103), (100), (111) and (211) surfaces. It was found that the relative stability order (001) > (112) > (101) > (110) > (103) > (100) > (111) > (211). Band gap energies between 2.06 eV (211) and 4.56 eV (101) were observed. The (112) and (103) surfaces are p-type, while the others exhibit characteristics of n-type semiconductors. Additionally, by the band edge alignment analysis, all surfaces are suitable for promoting the O2 to •O2− and the H+ to H2 reactions. Finally, a detailed mapping of morphological transformation routes of nano/microstructures was built, contributing experimentalists to frontier research with scheelite-type materials. Therefore, understanding and controlling the morphology allows the development of new materials with highly customized properties and functionality, leading to advances in various fields such as electronics, energy storage and catalysis, among other applications.