Metal-organic frameworks (MOFs) are a class of well-known crystalline compounds at the bridge of organic and inorganic chemistry. MOFs have many potential applications such as in gas storage and catalysis. They also have potential applications as semiconductors in photovoltaics, photo-emitters and transistors.
In this hot paper, researchers from the University of Bath, UK use DFT calculations to predict novel hybrid MOFs with desirable semiconductor properties. They expand on the ubiquitous II-VI and IV-VI semiconductors (e.g. CdS, ZnSe, PbTe) and investigate their corresponding hybrid organic-inorganic analogues based on the archetype 3D framework of Pb3(C6S6). Five hybrids were found to be of interest because they have a negative formation enthalpy and band gaps predicted to be in the visible light spectrum. Thus, these five hybrids may have applications as photo-active materials.
J. Mater. Chem. C, 2013, Advance Article. DOI: 10.1039/c2tc00108j (free to read for a short time)
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