Lacerda Luis Henrique da Silveira, San-Miguel Miguel Angel
State University of Campinas, Campinas, São Paulo Brazil.
Federal University of Santa Catarina, Florianópolis, Santa Catarina Brazil.
J Mater Sci. 2022;57(22):10179-10196. doi: 10.1007/s10853-022-07277-7. Epub 2022 May 23.
The MnMoO 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 analyzing their crystalline structure, stability, and electronic and magnetic properties. The results show that all phases of MnMoO are stable at room conditions connected by pressure application or long-time high-temperature treatment. The MnMoO 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 polymorphs.
The online version contains supplementary material available at 10.1007/s10853-022-07277-7.
MnMoO是一种广泛应用于技术设备的环保半导体材料。这种材料可以以三种不同的多晶型物形式获得，尽管这些相在几十年前就已被报道，但人们仍然感觉到它们的结构和性质存在一些模糊之处。因此，这项工作对MnMoO的α、β和ω相进行了全面的密度泛函理论（DFT）研究，分析了它们的晶体结构、稳定性以及电子和磁性性质。结果表明，通过施加压力或长时间高温处理，MnMoO的所有相在室温条件下都是稳定的。MnMoO相是具有半导体带隙的G型反铁磁体，在开发磁性、光学和电子设备以及基于光催化的过程方面具有巨大潜力。结果还证明了三种MnMoO多晶型物具有潜在的抗病毒和抗菌活性。
在线版本包含可在10.1007/s10853-022-07277-7获取的补充材料。
