Abstract Density functional theory (DFT) calculations have been performed to investigate adsorption and incorporation of arsenic on the boron phosphide (1 1 1) surface. We considered different arsenic coverages. Dimers (1/2 ML), trimers (¾ ML), and atomic wires (1 ML) are formed upon increasing As coverage. However, at full monolayer, the most relevant result is the hexagonal boron phosphide (h-BP) monolayer formation, a 2D graphene-like structure. The h-BP monolayer phonon dispersion shows only positive frequencies indicating dynamical stability. At the same time, this suggests the possible h-BP monolayer exfoliation (desorption energy of only 0.26 eV/1x1) because it is weakly attached to the substrate by van der Waals interactions, as demonstrated by the non-covalent interaction index analysis. Electronic band structures indicate that this 2D layer may support direct transitions, making it useful for applications in electronic devices. The density of states and projected density of states complement the electronic properties analysis. We encourage the experimental realization of h-BP by As incorporation on BP surfaces.

中文翻译：

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BP (111) 表面砷掺入引起的六方磷化硼单层剥离：DFT 研究

摘要 密度泛函理论 (DFT) 计算已用于研究砷在磷化硼 (1 1 1) 表面的吸附和结合。我们考虑了不同的砷覆盖范围。二聚体 (1/2 ML)、三聚体 (3/4 ML) 和原子线 (1 ML) 在增加砷覆盖率时形成。然而，在全单层时，最相关的结果是六方磷化硼 (h-BP) 单层形成，一种二维石墨烯状结构。h-BP 单层声子色散仅显示正频率，表明动态稳定性。同时，这表明可能的 h-BP 单层剥离（解吸能仅为 0.26 eV/1x1），因为它通过范德华相互作用弱附着在基材上，如非共价相互作用指数分析所示。电子能带结构表明该 2D 层可能支持直接跃迁，使其适用于电子设备中的应用。态密度和投影态密度补充了电子特性分析。我们鼓励通过在 BP 表面上掺入 As 来实验实现 h-BP。