Zhang Yang, Wu Zhi-Feng, Gao Peng-Fei, Fang Dang-Qi, Zhang Er-Hu, Zhang Sheng-Li
Ministry of Education Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, Department of Applied Physics, School of Science, Xi'an Jiaotong University, Xi'an, 710049, China.
Phys Chem Chem Phys. 2017 Jan 18;19(3):2245-2251. doi: 10.1039/c6cp07575d.
Phosphorene exhibits great potential applications in nanoelectronics due to its relatively large and direct band gap and good charge carrier mobility, and thus has attracted extensive attentions over the past few years. In this study, a novel hybrid phosphorene with a tricycle-like bulge is proposed using density functional theory calculations. Herein, structural stability, elastic, electronic, and optical properties have been addressed. It is found that all the hybrid phosphorenes are stable, and their cohesive energies are very close to that of black phosphorene monolayer. Due to the tricycle-like bulge, these hybrid layers are much softer than the black phosphorene. Their electronic band structures show that they are semiconductors with a robust indirect band gap, and their band gaps are strongly dependent on the sizes. Spatial charge distribution to the valence band maximum and the conduction band minimum is analyzed to explore the origin of the indirect band gap features. By calculating the complex dielectric function, optical properties have been discussed. Our results suggest that the hybrid phosphorenes with well structural stability, robust indirect band gaps, flexible property, and good optical absorption hold great promise for applications in the field of visible light harvesting and flexible nanoelectronic devices.
由于具有相对较大的直接带隙和良好的载流子迁移率，磷烯在纳米电子学中展现出巨大的潜在应用价值，因此在过去几年中受到了广泛关注。在本研究中，利用密度泛函理论计算提出了一种具有三轮状凸起的新型杂化磷烯。在此，对其结构稳定性、弹性、电子和光学性质进行了研究。结果发现，所有杂化磷烯都是稳定的，其结合能与黑磷单层非常接近。由于三轮状凸起，这些杂化层比黑磷柔软得多。它们的电子能带结构表明它们是具有稳健间接带隙的半导体，并且它们的带隙强烈依赖于尺寸。分析了价带最大值和导带最小值处的空间电荷分布，以探究间接带隙特征的起源。通过计算复介电函数，讨论了光学性质。我们的结果表明，具有良好结构稳定性、稳健间接带隙、柔性特性和良好光吸收的杂化磷烯在可见光捕获和柔性纳米电子器件领域具有巨大的应用前景。
