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首页> 外文期刊>RSC Advances >A study on the synthesis, longitudinal optical phonon–plasmon coupling and electronic structure of Al doped ZnS nanorods
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A study on the synthesis, longitudinal optical phonon–plasmon coupling and electronic structure of Al doped ZnS nanorods

机译：Al掺杂ZnS纳米棒的合成，纵向光学声子-等离子体耦合和电子结构的研究

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First principles density functional theory (DFT) calculations were employed to study the structural and electronic properties of pure and Al doped ZnS nanorods. The wurtzite-type pure and Al doped ZnS nanorods were synthesized via a hydrothermal method at 175 °C using ethylenediamine as a solvent and complexing ligand. The TEM results reveal that the diameter of the nanorods decreases from 12 to 15 nm with increasing Al doping. It was observed from the UV-Vis spectra of the samples that the energy band gap decreases with Al content. In the Fourier transform infrared (FT-IR) spectra, a noticed splitting of the ZnS peak at 633 cm?1 into three peaks at 489, 613 and 744 cm?1 for the Al doped ZnS nanorods indicates that the Al atom can be partially substituted in the zinc as Al–S–Zn. The atomic concentrations obtained from XPS and EDS are consistent, with XPS demonstrating the successful doping of Al into ZnS. From the XPS, it was observed that the binding energy (BE) values were shifted toward the lower BE side for increasing aluminium content. Raman spectra were obtained for the pure and Al doped ZnS nanorods which exhibit first-order phonon modes at 344.26 and 346.78 for the A1/E1 longitudinal optical phonons, and the bands at 251.14 and 250 cm?1 reveal longitudinal optical phonon–plasmon coupled (LOPC) modes. It was observed that the acceptor level hybridization in Al doped ZnS nanorods occurs due to the overlap of the Al 3s and S 3p states. It was confirmed from XPS and DOS that sulphur vacancies were created due to the doping of Al into the ZnS lattice. It was observed from the band structure of the Al doped ZnS nanorods that the CB and VB bands were almost overlapped in the Brillouin zone at the G-point.
机译：第一原理密度泛函理论（DFT）计算用于研究纯铝掺杂的ZnS纳米棒的结构和电子性能。采用乙二胺作为溶剂和配位配体，通过水热法在175°C下合成了纤锌矿型纯铝掺杂的ZnS纳米棒。 TEM结果表明，随着Al掺杂的增加，纳米棒的直径从12 nm减小到15 nm。从样品的UV-Vis光谱观察到，能带隙随Al含量而减小。在傅立叶变换红外（FT-IR）光谱中，在633 cm ？1 处的ZnS峰显着分裂为489、613和744 cm ？1 表示铝掺杂的ZnS纳米棒表明铝原子可以像锌铝锌一样被锌部分取代。从XPS和EDS获得的原子浓度是一致的，XPS证明了成功将Al掺杂到ZnS中。从XPS观察到，结合能（BE）值朝着较低的BE侧移动，以增加铝含量。获得纯铝掺杂的ZnS纳米棒的拉曼光谱，在 A 1 / < em> E 1 纵向光学声子，以及在251.14和250 cm ？1 处的能带揭示了纵向光学声子－等离子体耦合（LOPC）模式。观察到，由于Al 3s和S 3p态的重叠，Al掺杂的ZnS纳米棒中发生了受体能级杂交。从XPS和DOS可以确认，由于Al掺杂到ZnS晶格中而产生了硫空位。从铝掺杂的ZnS纳米棒的能带结构可以看出，在 G 点的布里渊区，CB和VB的带几乎重叠。

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