{'fraction_non_alphanumeric': 0.03764320785597381, 'fraction_numerical': 0.013911620294599018, 'mean_word_length': 4.908212560386473, 'pattern_counts': {'":': 0, '<': 0, '<?xml version=': 0, '>': 0, 'https://': 0, 'lorem ipsum': 0, 'www.': 0, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 0, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
A General Principle for DUV NLO Materials: π-Conjugated Confinement Enlarges Band Gap.

Current nonlinear optical materials face a conventional limitation in the trade-off between the band gap and birefringence, especially in the deep UV spectral region. To circumvent this dilemma, we propose a general principle, π-conjugated confinement, to partially decouple the interunit π-conjugated interactions by the separation of non-π-conjugated units. The goal is to further enlarge the band gap to a value larger than that of the singular π-conjugated counterpart and to maintain a suitable density of π-conjugated units to gain a large optical anisotropy. We reveal that π-conjugated confinement is a shared structural feature for all DUV NLO materials known to date, and thus, it provides a novel and essential design criterion for future design synthesis. Guided by this principle, the carbonophosphates are predicted to be a new promising DUV candidate system. Sr3Y[PO4][CO3]3 (1) and Na3X[PO4][CO3] (X = Ba, Sr, Ca, Mg, 2-5) exhibit not only greatly enhanced birefringence that is 3-24 times larger than that of singular phosphates but also enhanced band gaps that are 0.2-1.7 eV wider than those of singular carbonates.