Abstract
Two-dimensional (2D) materials have become the most popular research targets due to their unique structural characteristics, novel physical properties and potential applications such as photovoltaics, semiconductors, electrodes and water purification. In this study, a few 2D polymer networks and their corresponding metal organic frameworks (MOFs) formed by the debromination (also including dehydrogenation) of mTBPB molecules were investigated based on first-principles calculations. It was found that L-C48H30, LR-C48H30 and achiral-C12H6 were direct-bandgap semiconductors but L-C48H30Cr3, LR-C48H30Cr3 and achiral-C48H24Cr6 2D MOFs were ferromagnetic semiconductors. The origin of ferromagnetism in three 2D MOFs was mainly attributed to the contribution of Cr-d and C-pz orbitals. Furthermore, anisotropic carrier effective masses were determined and the reaction energy barriers to form these 2D polymer networks and MOFs were evaluated.
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