Defects investigation of bipolar exfoliated phosphorene nanosheets
Defects investigation of bipolar exfoliated phosphorene nanosheets
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DOI：
10.1016/j.susc.2022.122052
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发表时间：
2022-02-19
期刊：
影响因子：
1.9
通讯作者：
Wang, Chunlei
中科院分区：
文献类型：
--
作者：
Baboukani, Amin Rabiei;Aghaei, Sadegh Mehdi;Wang, Chunlei
二维(2D)膦因其特殊的化学、物理和光电性质而受到人们的关注。然而，通过实验技术分析剥离的磷烯中的缺陷仍然是一个很大的缺失。本文采用高分辨电子显微镜(HRTEM)成像和密度泛函理论计算相结合的方法，用双极电化学法研究了剥离磷烯纳米片中的点缺陷、晶界和非晶化现象。HRTEM结果表明，在磷烯纳米片中形成了单空位(Sv)和双空位(DV)、ad原子和GBs缺陷。然而，剥离后的黑磷纳米片保持了其正交晶结构。此外，在氧气存在的情况下，纳米薄片的边缘和表面不可避免地发生非晶化。我们的第一性原理模拟证实了磷烯的P-P键在表面氧化时发生断裂，从而导致非晶化。本研究得到的磷烯纳米片的缺陷分析对基础研究和技术应用都有一定的参考价值。
Two-dimensional (2D) phosphorene has gained attention due to its exceptional chemical, physical, and optoelectronic properties. However, defects analysis in exfoliated phosphorene through experimental techniques is still largely missing. In this paper, a combination of high-resolution transmission electron microscopy (HRTEM) imaging and density functional theory calculations were provided to study the point defects, grain boundaries (GBs), and amorphization phenomenon in exfoliated phosphorene nanosheets via bipolar electrochemistry method. The HRTEM results demonstrate that the single vacancies (SV) and di-vacancies (DV), ad-atoms, and GBs defects are formed in phosphorene nanosheets. However, the exfoliated black phosphorus nanosheets maintained its orthorhombic crystal structure. In addition, amorphization on the edges and surface of nanosheets is unavoidable in the presence of oxygen. Our first-principles simulation confirms the breakage of P-P bonds of phosphorene upon surface oxidation, which results in amorphization. The defect analysis of phosphorene nanosheets obtained from this study could benefit both fundamental research and technological applications.