Perovskite nitrides: A new playground for functional materials

Conference Dates

November 10-14, 2019


The perovskite crystal is a favorite playground for electroceramists across a wide variety of applications, and recent developments on hybrid metallorganic perovskite photovoltaics has renewed interest in expanding the chemical space of this flexible and multifunctional crystal structure. A survey of experimentally confirmed simple perovskite compounds (ABX3) finds no reports of pure X=N anion chemistries. One challenge of forming nitride perovskite materials is the high valence cations needed to satisfy the high valency of nitrogen; another is limiting oxygen impurities. Computational predictions of energetically favorable nitride perovskites have been reported[1] and DFT+LDA methods[2] suggest that the lowest energy state of LaWN3 is a non-centrosymmetric R3c type distorted perovskite structure with a spontaneous polarization of approximately 60µC/cm2 along the <111> polar axis. A relatively low energy barrier predicted for polarization reversal raises the possibility of ferroelectricity as well. Developing a ferroelectric nitride would greatly simplify integration of a number of functional (e.g., ferroelectric, piezoelectric, and more) properties directly with nitride semiconductors for a variety of integrated sensing and energy conversion applications. Here we report the experimental confirmation of oxygen-free LaWN3 as a perovskite (Fig. 1) using multiple fabrication approaches. Calculations show 5 different symmetries with very similar lattice energies (3 polar and 2 non-polar); refinements of x-ray and electron diffraction in conjunction with property measurements document the complexity of the LaWN3 system in addition to other closely-related perovskite nitrides.

[1] R. Sarmiento-Pérez et. al., Chemistry of Materials, 27, 5957 (2015)

[2] Y. Fang et. al., Physical Review B,95, 014111 (2017)

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