Te/CdTe and Al/CdTe Interfacial Energy Band Alignment by Atomistic Modeling
Te/CdTe and Al/CdTe Interfacial Energy Band Alignment by Atomistic Modeling
复制标题
通过原子建模进行 Te/CdTe 和 Al/CdTe 界面能带排列
DOI：
10.1021/acsami.2c05244
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发表时间：
2022
影响因子：
9.5
通讯作者：
Sampath, Walajabad
中科院分区：
文献类型：
--
作者：
Nicholson, Anthony P.;Shah, Akash;Pandey, Ramesh;Munshi, Amit H.;Sites, James;Sampath, Walajabad
一种协同的方法，采用第一原理原子模型与数值器件模拟系统地评估异质结内的金属硫族化物为基础的光伏技术的作用。两个接口涉及碲背接触或铝背电极结合碲化镉吸收层内碲化镉为基础的薄膜太阳能电池的原子尺度上进行了研究，以确定的机制，有助于在设备性能的变化。沿着极性取向的CdTe{111}晶面的电子结构和预测的电荷输运行为与镉和碲终止的吸收层进行了研究。计算方法揭示了肖特基势垒形成Al/CdTe界面与I型Te/CdTe异质结之间的显着对比。更大的频带弯曲功能表现出的镉终端，而不是碲终端的每个接口的情况下。随后的设备建模表明，高3.6%的光伏转换效率是可实现的镉终端相对于碲/碲化镉界面的终端。基于严格的理想化表示，这两个接口模型显示的重要性，碲化镉太阳能电池器件性能的原子尺度的界面特性与其散装性能进行验证，比较公布的实验数据。的协同方法提供了一个合适的方法来分析太阳能电池界面，通过预测计算框架的工程和优化的金属硫族化物为基础的薄膜光伏技术。
A synergistic approach that incorporates first-principles atomistic modeling with numerical device simulations is used to systematically evaluate the role of heterointerfaces within metal-chalcogenide-based photovoltaic technologies. Two interfaces involving either a tellurium back contact or aluminum back electrode combined with a cadmium telluride absorber layer within cadmium-telluride-based thin-film solar cells are investigated on an atomic scale to determine the mechanisms contributing to variations in device performance. Electronic structures and predicted charge transport behavior with respect to cadmium and tellurium termination of the absorber layer are studied along the polar oriented CdTe{111} facets. The computational methodology reveals a noticeable contrast between the Schottky barrier forming Al/CdTe interface versus the Type I Te/CdTe heterojunction. Greater band bending features are exhibited by the cadmium termination as opposed to the tellurium termination for each interface case. Subsequent device modeling suggests that 3.6% higher photovoltaic conversion efficiency is achievable for the cadmium termination relative to the tellurium termination of the Te/CdTe interface. Based strictly on an idealistic representation, both interface models show the importance of atomic-scale interfacial properties for cadmium telluride solar cell device performance with their bulk properties being validated in comparison to published experimental data. The synergistic approach offers a suitable method to analyze solar cell interfaces through a predictive computational framework for the engineering and optimization of metal-chalcogenide-based thin-film photovoltaic technologies.