波段对齐和Co3O4的界面稳定性与NiO作为一个洞运输层与FA0.4MA0.6PbI3矿
Xuewei Zhang1,2, Xiaxia Cui3,4, Qidong Tai5
1Laboratory for Computational Engineering, Swiss Federal Laboratories for Materials Science and Technology, Empa institution, Dübendorf 8600, Switzerland.
氧化物 (Co3O4) 作为矿太阳能电池 (PSC) 的孔输送层 (HTL) 材料表现有希望,性能优于氧化 (NiO). 这项理论研究表明,Co3O4/FA0.4MA0.6PbI3接口为更持久的PSC提供了增强的稳定性和更好的频段对齐.
科学领域:
- 材料科学 材料科学 材料科学
- 可再生能源可再生能源是可再生能源.
- 太阳能光伏发电是如何实现的
背景情况:
- 化矿矿太阳能电池 (PSC) 由于不稳定的立方矿相和吸收层和孔输送层 (HTL) 之间的界面质量差,因此长期不稳定.
- 虽然混合有机离子 (formamidinium [FA+]和甲基 [MA+]) 稳定了矿结构,无机NiO比有机HTL更稳定,但基于NiO的PSC仍然面临来自界面Ni空缺的稳定性问题.
- 了解和改进接口属性对于提高PSC的运行寿命至关重要.
研究的目的:
- 理论上研究氧化物 (Co3O4) 作为氧化物 (NiO) 与氧化物 (NiO) 相比的替代HTL材料的潜力,用于矿太阳能电池.
- 为了分析Co3O4/FA0.4MA0.6PbI3和NiO/FA0.4MA0.6PbI3接口的接口特性.
- 确定有助于提高PSC的界面稳定性的关键因素.
主要方法:
- 理论研究采用第一原则计算.
- 在HTL/矿接口的带对齐 (I型与II型) 的分析.
- 用FA0.4MA0.6PbI3.3计算Co3O4和NiO界面的界面粘附能量和空隙形成能量.
主要成果:
- Co3O4/FA0.4MA0.6PbI3接口表现出有利的II型带对齐与小的价值带偏移 (0.13 eV),与NiO/FA0.4MA0.6PbI3接口的I型对齐不同.
- 与NiO/FA0.4MA0.6PbI3相比,Co3O4/FA0.4MA0.6PbI3接口的粘合能 (1.48 J/m2) 显著更高,这表明接口稳定性优越.
- 界面Co空位的形成能量 (1.75 eV) 比Ni空位在NiO中的形成能量更高,这表明基于Co3O4的PSC在环境条件下稳定性更好. FA0.4MA0.6PbI3也显示了比MAPbI3.3更好的粘附性.
结论:
- 在实现长期稳定的PSC方面,Co3O4成为比NiO更有希望的HTL材料.
- 作为HTL的Co3O4和吸光层的FA0.4MA0.6PbI3的组合具有开发高度稳定的矿太阳能电池的巨大潜力.
- 需要进一步的实验验证,以证实理论预测并实现稳定的PSC设备.
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