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- p z orbitals. Furthermore, anisotropic carrier effective masses were determined and the reaction energy barriers to form these 2D polymer networks and MOFs were evaluated.

中文翻译：

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手性mTBPB分子形成的几种二维聚合物网络和MOF的理论研究

摘要 二维（2D）材料由于其独特的结构特征、新颖的物理性质以及在光伏、半导体、电极和水净化等方面的潜在应用而成为最受欢迎的研究对象。在这项研究中，基于第一性原理计算，研究了一些二维聚合物网络及其相应的由 mTBPB 分子脱溴（也包括脱氢）形成的金属有机骨架（MOF）。发现L-C48H30、LR-C48H30和非手性-C12H6是直接带隙半导体，而L-C48H30Cr3、LR-C48H30Cr3和非手性-C48H24Cr6二维MOF是铁磁半导体。三个二维 MOF 中铁磁性的起源主要归因于 Cr- d 和 C- pz 轨道的贡献。此外，