Abstract
van der Waals layered materials are extremely sensitive to the effect of pressure, which can lead to many novel properties. Hence, we apply ultraviolet (UV) optical absorbance, Raman spectroscopy, X-ray diffraction, and first-principles calculations to study the influence of pressure-induced interlayered structure, bandgap evolution of AgInP2S6. The results show the abnormal band gap evolution in compression, which is related to the bond stretching of sulfur in AgInP2S6. For the AgInP2S6 structure, the XRD and calculations reveal that there is no structure transition in compression until 50 GPa. Furthermore, we also find the layer angle has a peculiar rotation coincidence with the abnormal band gap evolution from 0 to 30 GPa because of the S–P–S bond. These observations not only provide the understanding of the mechanism by which chemical bond angles induced the changes in the interlayer structure but also expand the promising exploration of more [P2S6]4–-based functional ceramics photoelectric applications.
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