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Toward an Understanding of Intermediate- and Short-Range Defects in ZnO Single Crystals. A Combined Experimental and Theoretical Study

机译：了解ZnO单晶中间和短程缺陷。综合实验与理论研究

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摘要

A joint use of experimental and theoretical techniques allows us to understand the key role of intermediate- and short-range defects in the structural and electronic properties of ZnO single crystals obtained by means of both conventional hydrothermal and microwave-hydrothermal synthesis methods. X-ray diffraction, Raman spectra, photoluminescence, scanning electronic and transmission electron microscopies were used to characterize the thermal properties, crystalline and optical features of the obtained nano and microwires ZnO structures. In addition, these properties were further investigated by means of two periodic models, crystalline and disordered ZnO wurtzite structure, and first principles calculations based on density functional theory at the B3LYP level. The theoretical results indicate that the key factor controlling the electronic behavior can be associated with a symmetry breaking process, creating localized electronic levels above the valence band.
机译：实验和理论技术的共同使用使我们能够了解中短程缺陷在通过常规水热和微波-水热合成方法获得的ZnO单晶的结构和电子性能中的关键作用。 X射线衍射，拉曼光谱，光致发光，扫描电子和透射电子显微镜用于表征获得的纳米线和微线ZnO结构的热性质，晶体和光学特征。此外，还通过两个周期性模型（晶体和无序ZnO纤锌矿结构）以及基于B3LYP级别的密度泛函理论的第一性原理计算对这些性能进行了研究。理论结果表明，控制电子行为的关键因素可能与对称破坏过程相关，从而在价带上方产生局部电子能级。

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