RESUMO
The MnMoO4 is an environmentally friendly semiconductor material widely employed in technological devices. This material can be obtained on three different polymorphs, and although such phases were reported decades ago, some obscurity over their structure and properties is still perceived. Thus, this work provides a comprehensive DFT investigation of the α, ß, and ω phases of MnMoO4, analyzing their crystalline structure, stability, and electronic and magnetic properties. The results show that all phases of MnMoO4 are stable at room conditions connected by pressure application or long-time high-temperature treatment. The MnMoO4 phases are G-type antiferromagnetic with semiconductor bandgap and have enormous potential to develop magnetic, optical, and electronic devices and photocatalytic-based processes. The results also evidence potential antiviral and antibacterial activities of the three MnMoO4 polymorphs. Supplementary Information: The online version contains supplementary material available at 10.1007/s10853-022-07277-7.
RESUMO
Over the years, the possibility of using solar radiation in photocatalysis or photodegradation processes has attracted remarkable interest from scientists around the world. In such processes, due to its electronic properties, Ag3PO4 is one of the most important semiconductors. This work delves into the photocatalytic activity, stability, and reactivity of Ag3PO4 surfaces by comparing plane waves with projector augmented wave and localized Gaussian basis set simulations, at the atomic level. The results indicate that the (110) surface, in agreement with previous experimental reports, displays the most suitable characteristics for photocatalytic activity due to its high reactivity, i.e. the presence of a large amount of undercoordinated Ag cations and a high value work function. Beyond the innovative results, this work shows a good synergy between both kinds of DFT approaches.
