Unraveling the MnMoO(4) polymorphism: a comprehensive DFT investigation of α, β, and ω phases

The MnMoO(4) 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, β, and ω phases of MnMoO(4,) analyzing their crystalline structure, stability, and electronic and magnetic properties. The results show that all phases of MnMoO(4) are stable at room conditions connected by pressure application or long-time high-temperature treatment. The MnMoO(4) 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 MnMoO(4) polymorphs. GRAPHICAL ABSTRACT: [Image: see text] SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s10853-022-07277-7.