在 Si (111) 表面沉积 g-ZnO 的 Ab Initio 模拟

IF 3 Q2 MATERIALS SCIENCE, COMPOSITES
Aliya Alzhanova, Yuri Mastrikov, Darkhan Yerezhep
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引用次数: 0

摘要

最近的研究表明,氧化锌(ZnO)纳米结构作为一种吸收材料具有广阔的发展前景。为了改善初始体系的光电特性,本文研究了在 Si (111) 表面吸附多层类石墨烯氧化锌的过程。利用维也纳非线性模拟软件包,通过 DFT 方法获得了 Si (111) 表面上两层和三层类石墨烯氧化锌的电子态密度。使用 DFT+U 方法创建了 Si (111) 表面上类石墨烯氧化锌的计算机模型。在基底上沉积了一层、两层和三层厚的石墨烯氧化锌。还考虑了孤立的 Zn3O3 簇。测试了 g-ZnO 与 S (100) 衬底的兼容性,并计算了沉积的能量学。这项研究表明,无论吸附层的构型如何,硅/氧化锌结构在界面上都保持稳定。计算结果表明,结合较低的形成能,菱锰矿型结构更加稳定,而且与闪锌矿型结构相比,菱锰矿型结构形成的层间距离更长,平面间距离更短。研究表明,在第三层沉积过程中,菱锰矿型结构的生长变得放热。因此,这些研究结果表明,应用方法与层数之间存在可预测的关系,这意味着合成过程是可以改变的。因此,我们认为这种界面可以通过实验合成获得。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Ab Initio Modelling of g-ZnO Deposition on the Si (111) Surface
Recent studies show that zinc oxide (ZnO) nanostructures have promising potential as an absorbing material. In order to improve the optoelectronic properties of the initial system, this paper considers the process of adsorbing multilayer graphene-like ZnO onto a Si (111) surface. The density of electron states for two- and three-layer graphene-like zinc oxide on the Si (111) surface was obtained using the Vienna ab-initio simulation package by the DFT method. A computer model of graphene-like Zinc oxide on a Si (111)-surface was created using the DFT+U approach. One-, two- and three-plane-thick graphene-zinc oxide were deposited on the substrate. An isolated cluster of Zn3O3 was also considered. The compatibility of g-ZnO with the S (100) substrate was tested, and the energetics of deposition were calculated. This study demonstrates that, regardless of the possible configuration of the adsorbing layers, the Si/ZnO structure remains stable at the interface. Calculations indicate that, in combination with lower formation energies, wurtzite-type structures turn out to be more stable and, compared to sphalerite-type structures, wurtzite-type structures form longer interlayers and shorter interplanar distances. It has been shown that during the deposition of the third layer, the growth of a wurtzite-type structure becomes exothermic. Thus, these findings suggest a predictable relationship between the application method and the number of layers, implying that the synthesis process can be modified. Consequently, we believe that such interfaces can be obtained through experimental synthesis.
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来源期刊
Journal of Composites Science
Journal of Composites Science MATERIALS SCIENCE, COMPOSITES-
CiteScore
5.00
自引率
9.10%
发文量
328
审稿时长
11 weeks
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