FAPESP Agency * – The researcher Miguel San-Miguel professor at the State University of Campinas (Unicamp) and associated with Functional Materials Development Center (CDMF), together with Luis Henrique Lacerda professor at the Federal University of Santa Catarina (UFSC), studied the potential of manganese molybdate (MnMoO 4) for the development of magnetic, optical, electronic devices and application in photocatalytic processes, in addition to antiviral and antibacterial activities.
The CDMF is a Center for Research, Innovation and Dissemination (CEPID) from FAPESP based at the Federal University of São Carlos (UFSCar).
The MnMoO 4 is a semiconductor widely used in the development of supercapacitors used in various types of electronic devices, electric/hybrid vehicle components, backup power sources, etc. This material stands out for its electronic properties, high thermodynamic stability and low economic cost.
Although an expressive number of works can be found about this material, Lacerda says that an important gap in the literature was found. “There was some obscurity about the three main polymorphs of manganese molybdate (α, β, and ω), since few studies dealt with the polymorphism and some works related one of these phases to incorrect spatial groups”, explained the researcher.
In view of this, the published study involves an investigation by d entity functional theory (DFT) analysis of the α, β and ω phases of manganese molybdate, analyzing its crystalline structure, stability and electronic and magnetic properties. The results show that all MnMoO phases 4 are stable under ambient conditions and that the transition between different polymorphs takes place by application of pressure or prolonged heat treatment. In addition, the three investigated polymorphs present fundamental magnetic states with G-type antiferromagnetic ordering with bandgap semiconductor.
The research is detailed in the article “ Unraveling the MnMoO4 polymorphism: a comprehensive DFT investigation of α, β, and ω phases ”, published in the journal Journal of Materials Science.
The recent findings are directly related to the project “Theoretical-computational study of semiconductor materials with photocatalytic potential”, funded by FAPESP and also receive support from other Foundation projects (2016/23891-6 It is 2017/26105-4), in addition to the National Laboratory for Scientific Computing (LNCC).
*With information from the CDMF Press Office.
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