Theoretical Modelling as a tool for improved performance of Cadmium Telluride Solar Cells.

对于实验室太阳能电池，镉镉太阳能电池的转换效率达到22.1%，对于全尺寸光伏组件，转换效率超过18%。为了将效率提高到25%以上，接近32%的理论极限，还需要进一步的进步。最近，V族元素(As，P)被证明在原位引入到CdTe中时，可以提供大约高两个数量级的载流子密度。该项目的目的是用密度泛函理论方法从理论上研究掺杂对电池结构和电子性质的影响，包括晶界的影响。通过将原子间相互作用势与DFT数据进行拟合，并使用鞍点搜索算法和长时间尺度动力学方法来模拟真实时间尺度上的薄膜生长，将研究最佳生长薄膜的条件。这项工作将与在拉夫堡大学CREST进行的实验工作密切合作完成，从而致力于获得25%效率的CdTe太阳能电池的途径。

CdTe solar cells have reached 22.1% conversion efficiency for laboratory solar cells and over 18% for full scale PV modules. In order to increase efficiency beyond 25% toward the theoretical limit of 32% further advancements are needed. Recently, Group V elements (As, P) have been shown to provide about two orders higher carrier densities when introduced in-situ to CdTe. The aim of the project is to investigate theoretically using Density Functional Theory Methods the effect of dopants on the structural and electronic properties of the cells including the effect of grain boundaries. The conditions under which the films can be best grown will be investigated by fitting interatomic potentials to the DFT data and using saddle point searching algorithms and long time scale dynamics methods to model film growth over realistic time scales.The work will be done in close collaboration with experimental work carried out in CREST at Loughborough University, thus working towards a pathway to 25% efficient CdTe solar cells.