The role of defects in thin film solar cells explained using Density Functional Theory

薄膜太阳能电池是能源生产的一个有竞争力的选择，许多公司正在扩大其产能。对太阳能电池的最佳性能至关重要的是需要限制电活性缺陷的数量。最近在CREST，高分辨率电子显微镜（HRTEM）显示，在晶界氯消除电活性堆垛层错。这其中的科学原因尚不清楚。通过使用第一原理量子力学计算和HRTEM的组合，我们的目标是了解缺陷的作用，并利用这些知识来设计具有更高效率的光伏电池。

Thin film solar cells are a competitive option for energy production with a number of companies expanding their capacity. Crucial to the optimum performance of the solar cells is the need to limit the number of electrically active defects. Recently at CREST, High Resolution Electron Microscopy (HRTEM) has shown that chlorine at the grain boundaries removes electrically active stacking faults. The scientific reason for this is not understood. By using a combination of first principle quantum mechanical calculations and HRTEM, we aim to understand the role of defects and use this knowledge to design photovoltaic cells with improved efficiency.