Y2O3薄膜纳米晶多晶型电子能量结构的比较分析：理论与实验
Comparative Analysis of the Electronic Energy Structure of Nanocrystalline Polymorphs of Y2O3 Thin Layers: Theory and Experiments
摘要：
报道了立方相和单斜相Y_2O_3纳米晶薄层的制备和原子结构的表征结果。实验数据表明，在纳米晶薄膜的平均晶粒尺寸为10-14 nm的立方和单斜研究结构的晶体有序。基于密度泛函理论（DFT）的模拟表明，这些相的电子结构在体和表面上的差异不大。理论模型还指出，显着的扩展所造成的能级分裂与实验数据（X射线光电子和光致发光光谱）的价带和导电带。各种内在和外在的缺陷（包括表面吸附的一氧化碳和二氧化碳）的存在下，不促进可见的变化，在两个研究阶段的Y2 O3表面的电子结构。光学吸收和发光测量表明，微不足道的带隙减少的Y2 O3纳米晶层和非常小的贡献，从缺陷态。非本征压缩和膨胀的模拟表明，即使在显着的应变下，纳米Y2 O3的电子结构的稳定性。综合研究的结果表明，氧化钇基纳米晶薄膜作为一种稳定的材料，具有广泛的光学应用前景。
英文摘要：
The results of fabrication and characterization of atomic structure of nanocrystalline thin layers of Y2O3 in cubic and monoclinic phases is reported. Experimental data demonstrate crystalline ordering in nanocrystalline films with average grain size of ~10-14 nm both for cubic and monoclinic studied structures. Density Functional Theory (DFT) based simulations demonstrate insignificant differences of electronic structure of these phases in the bulk and on the surfaces. Theoretical modeling also pointed out the significant broadening of valence and conductive bands caused by means of energy levels splitting in agreement with experimental data (X-ray photoelectron and photoluminescence spectra). The presence of various intrinsic and extrinsic defects (including surface adsorption of carbon mono- and dioxide) does not promote visible changes in electronic structure of Y2O3 surface for both studied phases. Optical absorption and luminescence measurements indicate insignificant bandgap reduction of Y2O3 nanocrystalline layers and the very little contribution from defect states. Simulation of extrinsic compression and expanding demonstrate stability of the electronic structure of nanocrystalline Y2O3 even under significant strain. Results of comprehensive studies demonstrate that yttrium oxide based nanocrystalline layers are prospective for various optical applications as a stable material.
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