Ba0.95Ca0.05Ti0.95Y0.05O2.975化合物的电子,电和热电性能:实验研究和DFT-mBJ计算
A Saidi1, A Mabrouki1, R Dhahri1
1Laboratoire de Physique Appliquée, Faculté des Sciences, Université de Sfax, Tunisia.
Heliyon
|August 14, 2023
概括
与 (Ca2+) 和 (Y3+) 配合酸 (BaTiO3) 的联合剂增强介电性质并减少损耗. 这种修改后的陶显示了半导体的行为以及储能,二极管和热电设备的潜力.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 凝聚物质物理学 凝聚物质物理学
背景情况:
- 乙酸 (BaTiO3) 是一种广泛研究的陶,具有显著的介电性质.
- 提高介电性能和减少损耗对于先进的电子应用至关重要.
- 协同兴奋剂提供了一条调整矿氧化物 (如BaTiO3.3) 属性的途径.
研究的目的:
- 调查 BaTiO3 与 Ca2+ 和 Y3+ 的联合兴奋剂对其介电和电气性能的影响.
- 探索产生的材料 (Ba0.95Ca0.05Ti0.95Y0.05O2.975) 对电子和热电应用的潜力.
- 通过理论研究,了解控制材料行为的基本机制.
主要方法:
- 在固态反应中合成Ba0.95Ca0.05Ti0.95Y0.05O2.975 (BCTYO) 陶.
- 结晶结构,介电性,导电性和热电性质的实验性表征.
- 密度函数理论 (DFT) 计算以确定电子带结构和状态密度 (DOS).
主要成果:
- 合成的BCTYO表现出四角形的晶体结构 (空间组P4mm).
- DFT研究揭示了半导体行为,间接带间隙为2.5 eV,归因于Ti 3d,Y 3d和O 2p轨道杂交.
- 介电性电容性在380K显示过渡,导电性分析证实了半导体特性并揭示了激活能.
结论:
- 将BaTiO3与Ca2+和Y3+联合合,成功地改变了其介电和电气性能.
- 该材料展示了储能,二极管制造和热电应用的潜力.
- 该研究提供了对导电和放松现象的洞察,为优化材料设计铺平了道路.
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