Chemistry of Ammonothermal Synthesis and Novel Nitrides

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The main objective of this collaborative project is to develop a fundamental understanding of the processes during ammonothermal synthesis of nitrides starting from selected case studies and reaching out to using this knowledge for the rational synthesis of novel nitride materials. To achieve this goal, we want to employ an interplay of synthetic chemistry, spectroscopic investigations in solution (with special focus on NMR spectroscopy), and molecular simulations (encompassing molecular mechanics and quantum approaches) that will be implemented through a close collaboration between the applicants' groups, each specialized in one of the sub-disciplines. An essential prerequisite for a more rational approach to process optimization is obtaining a detailed atomistic understanding of the chemical reaction pathways involved in ammonothermal syntheses. To approach this goal, we will isolate key reaction intermediates and characterize them by suitable experimental techniques both as solids and after re-dissolution in liquid ammonia. Comparison of the spectral signatures obtained with those of starting materials and products as well as interpretation of the signatures and their changes in the light of quantum chemical and QM/MM molecular dynamics studies enables both speciation of dissolved species and tracing of reaction pathways. Eventually, the knowledge gained shall enable a directed synthesis of novel zinc nitrides, identified as relevant target materials with high potential for electronic and optoelectronic devices.