Covalent organic frameworks (COFs) represent a class of crystalline porous polymers, constructed from regularly fused molecular building blocks. Their immense chemical diversity offers a wide array of tunable properties, increasing greatly the interest and research for these materials the past two decades.
The C.U.R.A.T.E.D COF database, a comprehensive repository of experimentally reported COF structures, includes a substantial collection of layered 2D COFs. It has been shown for some these COFs that not a single stacking arrangement is present (such as AA or AB stacking), but that the structure is to a certain extent disordered in the stacking direction. This can vastly influence their properties and makes, for instance, powder XRD patterns difficult to interpret. Therefore, it is crucial to elucidate the energy landscape of stacking motifs in these materials. However, for many of these materials, precise stacking behavior still has not been investigated.
Furthermore, recently, several cases of monolayer COFs have been reported. Hence, we additionally calculate the elasticity of 2D layered COFs and their corresponding monolayers, which among others gives insights into the material stability. Moreover, based on the stacked and monolayer structure, the potential exfoliability will be assessed.
We address these knowledge gaps by employing a systematic computational workflow to analyze the stacking, elasticity and potential exfoliability of a multitude of 2D COFs from this database. For the calculations, we employ semi-empirical methods, such as density-functional based tight-binding (DFTB), within a standardized workflow. This comprehensive investigation advances our understanding of 2D layered COFs, contributing valuable information for their potential applications.
Covalent organic frameworks (COFs) represent a class of crystalline porous polymers, constructed from regularly fused molecular building blocks. Their immense chemical diversity offers a wide array of tunable properties, increasing greatly the interest and research for these materials the past two decades.
The C.U.R.A.T.E.D COF database, a comprehensive repository of experimentally reported COF structures, includes a substantial collection of layered 2D COFs. It has been shown for some these COFs that not a single stacking arrangement is present (such as AA or AB stacking), but that the structure is to a certain extent disordered in the stacking direction. This can vastly influence their properties and makes, for instance, powder XRD patterns difficult to interpret. Therefore, it is crucial to elucidate the energy landscape of stacking motifs in these materials. However, for many of these materials, precise stacking behavior still has not been investigated.
Furthermore, recently, several cases of monolayer COFs have been reported. Hence, we additionally calculate the elasticity of 2D layered COFs and their corresponding monolayers, which among others gives insights into the material stability. Moreover, based on the stacked and monolayer structure, the potential exfoliability will be assessed.
We address these knowledge gaps by employing a systematic computational workflow to analyze the stacking, elasticity and potential exfoliability of a multitude of 2D COFs from this database. For the calculations, we employ semi-empirical methods, such as density-functional based tight-binding (DFTB), within a standardized workflow. This comprehensive investigation advances our understanding of 2D layered COFs, contributing valuable information for their potential applications.
