Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications.

ABSTRACT: Searching for high performance materials for optical communication and laser industry in deep-ultraviolet (DUV) region has been the subject of considerable interest. Such materials by design from scratching on multi-component complex crystal systems are challenging. Here, we predict, through density function calculations and unbiased structure searching techniques, the formation of quaternary NaBeBO₃ compounds at ambient pressure. Among the four low-energy phases, the P6₃/m structure exhibits a DUV cutoff edge of 20?nm shorter than ?-BaB₂O₄ (189?nm) - the best-known DUV birefringent material. While the P-6 structure exhibits one time second-harmonic generation efficiency of KH₂PO₄ and possesses excellent crystal growth habit without showing any layer habit as observed in the only available DUV nonlinear optical material KBe₂BO₃F₂, whose layer habit limits its wide industrial applications. These NaBeBO₃ structures are promising candidates for the next generation of DUV optical materials, and the structure prediction technique will shed light on future optical materials design.

SUBMITTER: Bian Q 

PROVIDER: S-EPMC5062158 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature