Exploring optoelectronic functional materials has been of growing interest, due to their potential applications in information and energy storage. Pressure, as a direct way of modulating the localized groups of materials, has the potential to induce significant changes in optoelectronic properties. Herein, we adopt the pressure method to synergistically modulate the configuration of dual functional groups in CsMoO₃(IO₃) (i.e., lone-pair electrons [IO₃] and second-order Jahn–Teller [MoO₆] groups). Under pressure, CsMoO₃(IO₃) undergoes an isostructural phase transition, resulting in multiple optoelectronic changes of the “colorless-to-brown” piezochromism, the second harmonic generation “on-to-off” transformation, and the enhancement of the photocurrent switching ratio (× ∼10 times). First-principles calculations are also employed to explain the structure–property relationship. This work will shed light on further advancements in functional materials with multiple optoelectronic properties in extreme environments.

中文翻译：

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具有双功能[MoO6]和[IO3]基团的CsMoO3(IO3)中压力驱动的多重光电演化

由于光电功能材料在信息和能量存储方面的潜在应用，探索光电功能材料已引起越来越多的兴趣。压力作为调节局部材料组的直接方式，有可能引起光电特性的显着变化。在此，我们采用压力方法协同调节CsMoO ₃ (IO ₃ )中双官能团的构型（即孤对电子[IO ₃ ]和二阶Jahn-Teller [MoO ₆ ]基团）。在压力下，CsMoO ₃ (IO ₃ )发生同构相变，导致“无色到棕色”压致变色、二次谐波产生“开-关”转变以及光电流增强的多重光电变化。开关比（×～10倍）。第一性原理计算也用于解释结构-性能关系。这项工作将揭示极端环境下具有多种光电特性的功能材料的进一步进步。