Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, Xiangtan University, Hunan 411105, P. R. China.
School of Physics and Optoelectronics, Xiangtan University, Xiangtan 411105, China.
Sci Rep. 2017 Apr 27;7:46431. doi: 10.1038/srep46431.
Based on the crystal structures of the previously proposed low energy η-P and θ-P, five new phosphorene allotropes were predicted through gene segments recombination method. These five new phosphorene allotropes are confirmed dynamically stable and energetically more favorable than their parents (η-P and θ-P). Especially, the XX-XX type G1-P is confirmed energetically more favorable than most of all the previously proposed phosphorene allotropes, including black phosphorene and blue phosphorene, which is highly expected to be synthesized in future experiment through vapor deposition or epitaxial growth method like blue β-P. The calculated results also show that such a new promising phosphorene allotrope G1-P is a potential candidate for application in nano-electronics according to its middle band gap of about 1.491 eV from DFT-HSE06 calculation.
基于之前提出的低能 η-P 和 θ-P 的晶体结构，通过基因片段重组方法预测了五种新的磷烯同素异形体。这五种新的磷烯同素异形体被证实是动力学稳定的，并且在能量上优于它们的母体（η-P 和 θ-P）。特别是 XX-XX 型 G1-P 在能量上比之前提出的大多数磷烯同素异形体都更有利，包括黑磷烯和蓝磷烯，这非常有望通过气相沉积或外延生长等方法，如蓝相 β-P，在未来的实验中合成。计算结果还表明，根据 DFT-HSE06 计算得到的约 1.491 eV 的中间带隙，这种新的有前途的磷烯同素异形体 G1-P 是纳米电子学应用的潜在候选材料。
