Two-dimensional (2D) boron-sulfur (BS) materials have garnered significant attention due to their potential applications in optoelectronic devices, catalysis, and energy conversion. In this study, we have innovatively designed a series of 2D-BS materials (x = 2, 3, 5) with biphenylene (BP) network structures, denoted as BP-like BS. Density functional theory calculations reveal that, with the exception of BS, the metallic BS and BS exhibit exceptional thermal and mechanical stability, showcasing anisotropic mechanical and optical properties. Furthermore, BS and BS demonstrate a broad spectrum of light absorption capabilities, spanning from infrared to ultraviolet and visible light. Remarkably, these materials exhibit promising photocatalytic activity for the hydrogen evolution reaction (HER), with limiting potentials (U) of 0.55 eV for BS and 0.94 eV for BS, respectively. The catalytic behavior is pH-dependent, with BS favoring acidic conditions and BS favoring alkaline conditions, where U for BS can reach 0.28 eV at pH = 12.58. This work reports BP-like BS materials for the first time, thereby enriching the BS material family and extending their properties and potential applications in the fields of optoelectronics and catalysis.

中文翻译：

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具有联苯网络结构的二维 BxS 材料：第一性原理研究

二维（2D）硼硫（BS）材料因其在光电器件、催化和能量转换方面的潜在应用而引起了广泛关注。在这项研究中，我们创新性地设计了一系列具有联苯撑（BP）网络结构的2D-BS材料（x = 2,3,5），表示为BP-like BS。密度泛函理论计算表明，除 BS 之外，金属 BS 和 BS 表现出优异的热稳定性和机械稳定性，表现出各向异性的机械和光学性能。此外，BS 和 BS 表现出广泛的光吸收能力，涵盖从红外线到紫外线和可见光。值得注意的是，这些材料对析氢反应（HER）表现出有前景的光催化活性，BS 的极限电势（U）分别为 0.55 eV，BS 的极限电势（U）为 0.94 eV。催化行为与 pH 相关，BS 有利于酸性条件，BS 有利于碱性条件，其中 BS 的 U 在 pH = 12.58 时可以达到 0.28 eV。该工作首次报道了类BP的BS材料，从而丰富了BS材料家族并扩展了其在光电子和催化领域的性能和潜在应用。