理想的基于真空的高效和高通量计算选II型异形连接的异形连接
1Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
ACS applied materials & interfaces
|November 29, 2023
概括
研究人员开发了一种高通量计算方法来选太阳能电池的II型异质连接. 这种方法有效地识别出有前途的材料,58种候选材料的功率转换效率超过15%.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 可再生能源可再生能源是可再生能源.
背景情况:
- 第二种类型的异质连接对于先进的设备,特别是太阳能电池至关重要.
- 由于大量的材料组合,设计具有特定带线对齐的异质连接具有挑战性.
- 当前的方法通常需要对接口进行复杂的电子结构计算.
研究的目的:
- 为异质连接提出一种高效,高通量计算选方法.
- 确定适用于太阳能电池应用的II型异质连接.
- 为设计各种异质连接器件提供多功能理论工具.
主要方法:
- 开发了一种使用理想真空水平作为参考能量的选协议.
- 消除了对异质连接的明确电子结构计算的需要.
- 选了来自86种无机化合物的2692种异构结结构.
主要成果:
- 从选的结构中确定了1041个II型异构连接.
- 58个异质连接显示潜在功率转换效率 (PCE) 超过15%.
- 13个异质连接显示预测的PCE超过20%.
结论:
- 拟议的选方法是有效和可靠的预测异质连接性能.
- 鉴定的异质连接显示出对下一代太阳能电池应用的重大前景.
- 计算方法是各种基于异质连接的设备的有价值的设计工具.
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