Fangary Mohamed M, Ahmed Muhammad A O
Physics Department, Faculty of Science, Luxor University, Luxor, 85951, Egypt.
Department of Computer Science, Faculty of Computers and Information, Luxor University, Luxor, 85951, Egypt.
Sci Rep. 2025 Feb 12;15(1):5162. doi: 10.1038/s41598-025-87788-w.
A special design, based on the Bridgman technique, was used in our laboratory for preparing single crystals of [Formula: see text]. The structure of [Formula: see text] in powder form was examined using X-ray diffraction. [Formula: see text] at room temperature was found to be a tetragonal system with lattice parameters of [Formula: see text] Å and [Formula: see text] Å. The structural parameters, such as crystallite size D, micro strain ε, dislocation density δ, and unit cell parameters were determined from XRD spectra. Thermo gravimetric analysis (TGA) was employed to study the thermal behavior of [Formula: see text], showcasing its significance in solid state physics. The TGA curve of [Formula: see text] exhibited distinct weight loss events corresponding to thermal decomposition processes. The frequency and temperature dependence of Ac-conductivity in a [Formula: see text] single crystal was studied by assessing the permittivity ([Formula: see text]) and dielectric loss ([Formula: see text]) over a broad frequency range. The dependence of AC conductivity and dielectric properties on the frequency and temperature for [Formula: see text] in pellet form obtained from [Formula: see text] single crystal were studied in the frequency range of (40 Hz-3 MHz) and temperature range of [Formula: see text]K. The AC conductivity of the [Formula: see text] was found to obey the power law, i.e., [Formula: see text]. AC conductivity of [Formula: see text] was dominated by the correlated barrier hopping (CBH) model. The obtained activation energy values of the AC conductivity have confirmed that the hopping conduction is the dominant one. A decrease in these values has noticed with the increase in frequency. The density of localized states [Formula: see text] close to Fermi level for [Formula: see text] was obtained in the range of [Formula: see text] cm[Formula: see text]) for various temperatures and frequency. The frequencies corresponding to maxima of the imaginary electric modulus at different temperatures were found to satisfy an Arrhenius law with activation energy [Formula: see text] of 0.32 eV. A decrease in the relaxation time τ was observed with the increase in temperature. The average hopping distance R and the average time of charge carrier hoping between localized states t were found in the range of 6.10-11.95 nm and [Formula: see text] s respectively, for the investigated range of frequency and the value of the binding energy [Formula: see text] was 0.52 eV. We report on the preparation, characterization, and analysis of [Formula: see text] semiconductor single crystals, focusing on the influence of frequency and temperature on AC conductivity. Utilizing X-ray diffraction, thermo gravimetric analysis, and dielectric property measurements, we delineate the material's structural and electrical properties. Complementing our experimental findings, Machine Learning (ML) models, including Random Forest and Gradient Boosting, were employed to predict AC conductivity, revealing significant predictors and corroborating the experimental insights with high accuracy. This interdisciplinary approach enhances our understanding of [Formula: see text]'s properties and demonstrates the potential of ML in materials science research.
我们实验室采用了一种基于布里奇曼技术的特殊设计来制备[化学式:见原文]的单晶。使用X射线衍射对粉末形式的[化学式:见原文]结构进行了研究。发现室温下的[化学式:见原文]为四方晶系,晶格参数为[化学式:见原文] Å和[化学式:见原文] Å。从XRD光谱确定了诸如微晶尺寸D、微应变ε、位错密度δ和晶胞参数等结构参数。采用热重分析(TGA)研究了[化学式:见原文]的热行为,展示了其在固态物理中的重要性。[化学式:见原文]的TGA曲线呈现出与热分解过程相对应的明显失重事件。通过在很宽的频率范围内评估介电常数([化学式:见原文])和介电损耗([化学式:见原文]),研究了[化学式:见原文]单晶中交流电导率的频率和温度依赖性。研究了从[化学式:见原文]单晶获得的丸粒形式的[化学式:见原文]在频率范围(40 Hz - 3 MHz)和温度范围[化学式:见原文]K内交流电导率和介电性能对频率和温度的依赖性。发现[化学式:见原文]的交流电导率服从幂律,即[化学式:见原文]。[化学式:见原文]的交流电导率由相关势垒跳跃(CBH)模型主导。获得的交流电导率活化能值证实了跳跃传导是主要的传导方式。随着频率增加,这些值有所降低。对于不同温度和频率,获得了[化学式:见原文]接近费米能级的局域态密度[化学式:见原文],范围为[化学式:见原文] cm[化学式:见原文])。发现不同温度下虚部电模量最大值对应的频率满足活化能[化学式:见原文]为0.32 eV的阿仑尼乌斯定律。随着温度升高,观察到弛豫时间τ减小。在所研究的频率范围内,平均跳跃距离R和电荷载流子在局域态之间跳跃的平均时间t分别在6.10 - 11.95 nm和[化学式:见原文] s范围内,结合能[化学式:见原文]的值为0.52 eV。我们报告了[化学式:见原文]半导体单晶的制备、表征和分析,重点关注频率和温度对交流电导率的影响。利用X射线衍射、热重分析和介电性能测量,我们描绘了该材料的结构和电学性质。作为我们实验结果的补充,采用了包括随机森林和梯度提升在内的机器学习(ML)模型来预测交流电导率,揭示了重要预测因子并高精度地证实了实验见解。这种跨学科方法增强了我们对[化学式:见原文]性质的理解,并展示了ML在材料科学研究中的潜力。