Presence of defects in two dimensional nanomaterial can lead to dramatic changes in their structural and electronic properties. Through ab-initio DFT computations, we study the electronic structure of semiconducting 2D elemental monolayers of blue phosphorene, with common point defects like Stone-Wales, single and double vacancies. The calculated formation energies of single and double vacancies in phosphorene are found to be lower compared to other well known 2D monolayers. Electronic structure of blue phosphorene shows a reduced band gap from that of the perfect lattice, and flat bands characterizing the defect states. We also investigate the suitability of defective blue phosphorene as a hydrogen storage template. We find that, like in the case of perfect phosphorene nanosheets, metal decoration of defective phosphorene can enhance the storage capacity for hydrogen molecules, with binding energies suitable for practical storage. Lithium decoration of the single and double vacancy defect at higher coverage can store a maximum of six to nine hydrogen molecules per defect, thus leading to a high gravimetric density of hydrogen. It is found that these structures are stable at room temperature. Comparing the storage capabilities of defective black and blue phosphorene, we find that defective blue phosphorene can store more hydrogen than black phosphorene.

二维纳米材料中缺陷的存在会导致其结构和电子性能发生巨大变化。通过ab-initio DFT计算，我们研究了蓝色磷光体的半导体2D元素单分子层的电子结构，该结构具有共同点缺陷，例如Stone-Wales，单空位和双空位。与其他众所周知的2D单层相比，发现在磷中计算出的单空位和双空位的形成能要低。蓝色磷烯的电子结构显示出与理想晶格相比减小的带隙，并且平坦带表征了缺陷态。我们还调查了有缺陷的蓝色磷光体作为储氢模板的适用性。我们发现，与完美磷光体纳米片的情况一样，有缺陷的磷光体的金属装饰可以增强氢分子的存储能力，并具有适合实际存储的结合能。较高覆盖率的单空位缺陷和双空位缺陷的锂装饰物每个缺陷最多可存储六到九个氢分子，从而导致高的重量密度氢。发现这些结构在室温下是稳定的。比较有缺陷的黑色磷和蓝色磷的存储能力，我们发现有缺陷的蓝色磷可以比黑磷存储更多的氢。