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Electronic structure and optical absorption property of BaTiO<sub>3</sub>/BiCoO<sub>3</sub>

In this paper, we calculated the different forms of BaTiO3/BiCoO3 composite structure, predicting their visible light absorption performance based on the electronic structure using the first principles calculations. Firstly, six possible compounds that come from BaTiO3 and BiCoO3 were constructed. By calculating the different antiferromagnetic (AFM) structures of strip, columnar, and layered composite structures, it is found that the ground state of the composite structure changes to G‐type AFM structure from C‐type AFM structure of pure BiCoO3 under the influence of BaTiO3. Energy band calculations show that band gaps of three composite structures are smaller than those of pure BaTiO3 and pure BiCoO3. Furthermore, density of states analysis shows that the conduction band minimum (CBM) and valence band maximum (VBM) of three composite structures are mainly from the contribution of Co 3d and O 2p. For the characteristic that CBM and VBM of materials come from different atoms, it would reduce the recombination opportunities of electrons and holes and is conducive to the increase of photoelectric conversion efficiency under visible light irradiation. The calculation of optical properties shows that optical absorption coefficients of three composite structures are much larger than that of BaTiO3, especially the layered composite structure. There is a high absorption peak near 500 nm of the solar spectral irradiation maximum, which is significantly important to improve the optical energy conversion efficiency of the composite materials. The work provides an effective way for the application of wide band gap ferroelectric materials in ferroelectric photovoltaic.

Sputtering and structural modifications induced in silicon dioxide (SiO<sub>2</sub>) thin films under (10–40 MeV) Au<sup>q+</sup> heavy ion irradiation

Surface sputtering and structural modifications induced in silicon dioxide thin films (SiO2/Si) deposited on silicon substrates and irradiated by swift (10–40 MeV) heavy Auq+ (q = +4, +6, +7, and +9) ions were investigated by grazing‐incidence X‐ray diffraction (GIXRD) spectroscopy, Rutherford backscattering (RBS) spectrometry and time‐of‐flight elastic recoil detection (ToF‐ERDA) technique. The GIXRD analysis of the as‐deposited and irradiated samples revealed increasing structural modifications of the SiO2 thin films under Auq+ ion impacts with increasing ion‐beam energy. The changes consisted of decreased grain sizes with increased strain accompanied by a phase transformation from crystalline to amorphous films. RBS analysis showed a decrease in the mean stoichiometric (O/Si) ratio from (2.2 ± 0.1) to (1.7 ± 0.1), due to preferential sputtering of oxygen, as the incident ion energy increased. The obtained RBS‐results were then completed by those of ToF‐ERDA analysis technique using a 40 MeV Au9+ heavy ion beam. The preferential sputtering yield ratios (YSi/YO) were determined experimentally both versus electronic stopping power and ion fluence. The obtained results were then compared to numerical values derived from the inelastic thermal spike (i‐TS) model, Sigmund's analytical formula and SRIM simulation code. A good agreement was observed between the measured preferential sputtering data and the i‐TS calculated values, when considering both nuclear elastic and electronic inelastic collision mechanisms. Besides, a close correlation is observed between the electronic stopping power dependent measured sputtering yields and the XRD peak intensity degradation per unit fluence. These observations suggest that the same mechanism of MeV heavy ion‐irradiation induced extended atomic disordering, occurs both in the case of structural modifications and surface sputtering. Finally, the obtained experimental results are discussed on the basis of the i‐TS model.

Surface analysis insight note. Principal component analysis (PCA) of an X‐ray photoelectron spectroscopy image. The importance of preprocessing

This Insight Note follows two previous Insight Notes on X‐ray photoelectron spectroscopy (XPS) image analysis that dealt with the importance of analyzing the raw data and the use of summary statistics. As a next step in the exploratory data analysis (EDA) of XPS images, we now show principal component analysis (PCA) of an XPS image. PCA is appropriate when the spectra in a data set are correlated to some degree and the noise in the spectra is unimportant. In these cases, PCA can significantly reduce the dimensionality and complexity of data sets. Preprocessing is an important part of many PCAs. Its usefulness is illustrated with a small, mock data set, where the potential pitfalls of not preprocessing are shown. PCAs of XPS image data that were not preprocessed and preprocessed by mean centering are illustrated. Scree plots, which are used to determine the number of abstract factors (principal components, PCs) that describe a data set, are shown. The spectra in our XPS image are quite noisy, which is consistent with the moderate, but still significant, amount of variance that is captured by the first two PCs in our PCA. With both preprocessing methods, the loadings on PC1 and PC2 are remarkably smooth. The loadings on the next six PCs also appear to contain some chemical information. Scores images generated using both no preprocessing and preprocessing by mean centering reveal many of the same general features in the data set that were found in our two previous Insight Notes.