Strak Pawel, Gorczyca Iza, Teisseyre Henryk
Institute of High Pressure Physics, Polish Academy of Sciences, 01-142 Warsaw, Poland.
Institute of Physics, Polish Academy of Sciences, 02-668 Warsaw, Poland.
Materials (Basel). 2024 Oct 21;17(20):5120. doi: 10.3390/ma17205120.
Hexagonal boron nitride (h-BN) is recognized as a 2D wide bandgap material with unique properties, such as effective photoluminescence and diverse lattice parameters. Nitride alloys containing h-BN have the potential to revolutionize the electronics and optoelectronics industries. The energy band structures of three boron-containing nitride alloys-BAlN, BGaN, and BInN-were calculated using standard density functional theory (DFT) with the hybrid Heyd-Scuseria-Ernzerhof (HSE) function to correct lattice parameters and energy gaps. The results for both wurtzite and hexagonal structures reveal several notable characteristics, including a wide range of bandgap values, the presence of both direct and indirect bandgaps, and phase mixing between wurtzite and hexagonal structures. The hexagonal phase in these alloys is observed at very low and very high boron concentrations (), as well as in specific atomic configurations across the entire composition range. However, cohesive energy calculations show that the hexagonal phase is more stable than the wurtzite phase only when > 0.5, regardless of atomic arrangement. These findings provide practical guidance for optimizing the epitaxial growth of boron-containing nitride thin films, which could drive future advancements in electronics and optoelectronics applications.
六方氮化硼（h-BN）被认为是一种具有独特性质的二维宽带隙材料，如有效的光致发光和多样的晶格参数。含h-BN的氮化物合金有潜力彻底改变电子和光电子行业。使用标准密度泛函理论（DFT）结合混合的Heyd-Scuseria-Ernzerhof（HSE）函数来计算三种含硼氮化物合金——BAlN、BGaN和BInN的能带结构，以校正晶格参数和能隙。纤锌矿结构和六方结构的结果都揭示了几个显著特征，包括宽范围的带隙值、直接带隙和间接带隙的存在，以及纤锌矿结构和六方结构之间的相混合。在非常低和非常高的硼浓度（）下，以及在整个成分范围内的特定原子构型中都观察到了这些合金中的六方相。然而，内聚能计算表明，无论原子排列如何，只有当>0.5时，六方相才比纤锌矿相更稳定。这些发现为优化含硼氮化物薄膜的外延生长提供了实际指导，这可能推动电子和光电子应用的未来发展。
