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Tolhurst, Thomas M.; Braun, Cordula; Boyko, Teak D.; Schnick, Wolfgang; Moewes, Alexander (2016): Experiment-Driven Modeling of Crystalline Phosphorus Nitride P3N5: Wide-Ranging Implications from a Unique Structure. In: Chemistry-A European Journal, Vol. 22, No. 30: pp. 10475-10483
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Abstract

Nitridophosphates have emerged as advanced materials due to their structural variability and broad technical applicability. Their binary parent compound P3N5, a polymeric network of corner- and edge-sharing PN4 tetrahedra with N and N sites, is a particularly interesting example. We present a study of the band gap and electronic structure of -P3N5 by using soft X-ray spectroscopy measurements and DFT calculations. The band gap, which is crucial for all applications, is measured to be 5.87 +/- 0.20eV. This agrees well with the calculated, indirect band gap of 5.21eV. The density of states are found to show dramatic variation between the nonequivalent N sites and a high degree of covalency. Coupled to these results is what is, to our knowledge, the largest core hole shift reported to date for a soft X-ray absorption spectrum. We propose an intuitive bonding scheme for -P3N5 that explains the observed band gap and unique density of states, while providing a framework for predicting these properties in known and yet to be discovered PN compounds. We briefly consider the implications of these results for new low-dimensional P and PN materials, which alongside graphene, could become important materials for nanoelectronics.