超越六方氮化硼：五八边形-BN与pop-BN单层的第一性原理研究
Beyond Hexagonal Boron Nitride: First-Principles Study of Pentaoctite-BN and Pop-BN Monolayers
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中文总结 AI 辅助
通过第一性原理计算研究两种新型非六方氮化硼单层PO-BN与PP-BN，证实其稳定性，揭示其电子、光学等性质，表明非六方晶格工程可调控二维氮化硼性质，二者为光电子应用的有前景候选。
中文摘要 AI 辅助
我们采用第一性原理计算研究两种新型非六方氮化硼单层：五八边形-BN（PO-BN）和pop-BN（PP-BN），系统分析其结构、电子、力学、振动、热学及光学性质，以评估其稳定性与潜在应用。尽管相对于六方氮化硼（h-BN）为亚稳态，两种多型体均满足动力学、力学及热学稳定性判据，表明它们是可行的二维材料。二者均为间接带隙半导体，带边附近电子态由面外pz轨道主导；其独特的五边形-八边形环网络还导致不同的面内弹性各向异性。多体光学计算显示强激子效应与明显的偏振依赖光吸收，晶格工程可将光学响应从紫外区调至可见光及红外区。这些发现表明，非六方晶格结构工程是调控二维氮化硼电子与光学性质的有效策略，凸显PO-BN与PP-BN是未来光电子及光子应用的有前景候选材料。
英文摘要
We investigate two novel non-hexagonal boron nitride monolayers, pentaoctite-BN (PO-BN) and pop-BN (PP-BN), using first-principles calculations. Their structural, electronic, mechanical, vibrational, thermal, and optical properties are systematically analyzed to assess their stability and potential applications. Despite being metastable with respect to hexagonal BN, both polymorphs satisfy the criteria for dynamical, mechanical, and thermal stability, indicating that they are viable two-dimensional materials. Both systems are indirect-gap semiconductors whose electronic states near the band edges are dominated by out-of-plane pz orbitals. Their distinct pentagon-octagon ring networks also give rise to different in-plane elastic anisotropies. Many-body optical calculations reveal strong excitonic effects and pronounced polarization-dependent optical absorption, with lattice engineering shifting the optical response from the ultraviolet toward the visible and infrared regions. These findings demonstrate that engineering non-hexagonal lattice architectures provides an effective strategy for tuning the electronic and optical properties of two-dimensional BN, highlighting PO-BN and PP-BN as promising candidates for future optoelectronic and photonic applications.
