Simulation of Photonic Properties of Metal Organic Frameworks

Dear Colleagues,

Metal organic frameworks (MOFs) combine light-harvesting organic species and inorganic metal oxide linker species. They have been demonstrated to have potential roles in photovoltaic cells as the sensitizer and as the counter electrode. They have also been explored as photocatalysts for CO₂ reduction and other applications. Fundamental insight into these properties can be obtained from methods that go beyond single-particle theories and include the possibility of exciton formation. The size of the unit cell in MOFs presents a challenge to methods for calculating optical excitations in these systems by time-dependent density functional theory or related methods that go beyond mean field methods and incorporate an accurate representation of the screened electron-hole attraction. Fundamental insight into design strategies for MOFs for photovoltaic and photocatalytic applications can also be obtained from these methods. Since the organic species are usually small conjugated ring systems with relatively high excitation energies, there is a need to engineer MOFs with lower excitation energies.

In this Special Issue, the focus is on methods for accurate treatment of optical excitations and charge transport in MOFs and predictions of structure property relationships in MOFs for photovoltaic and photocatalytic applications.

It is my pleasure to invite you to submit a manuscript for this Special Issue. Full papers, communications, and reviews are all welcome.

Prof. Charles Patterson
Guest Editor

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• metal organic frameworks
• photocatalytic applications
• photovoltaic applications
• luminescence
• structure–property relationships
• time-dependent density functional theory
• Bethe–Salpeter equation
• charge transport calculations