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Pressure-resilient bulk photovoltaic effect in c-BeB2.

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The exploration of photoelectric materials featuring superior pressure resilience holds profound implications for applications in deep-earth exploration and deep-sea imaging. Here, we predict that non-centrosymmetric c-BeB2 maintains a robust bulk photovoltaic effect from ambient pressure up to 80 GPa, making it a promising candidate for photoelectric devices in extreme pressure conditions. The shift current σ y z x of c-BeB2 exhibits a broad peak predominantly distributed within the visible light region. With increasing pressure, the peak magnitude rises from 12.2 µA/V2 at 2.01 eV under ambient pressure to 15.3 µA/V2 at 2.27 eV at 80 GPa, representing an enhancement of nearly 25%. In contrast, the variation in the photon-energy integrated shift current across the visible spectrum remains below 10%, indicating remarkable resistance to pressure. This stability is intrinsically linked to the large bulk modulus (202 GPa) of c-BeB2. Furthermore, pressure-induced charge inversion leads to a slight, monotonic increase in the bandgap of c-BeB2, thereby preserving its semiconducting character. These findings provide insights for the design of photoelectric devices intended for extreme pressure environments.

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