Electricity produced by cadmium telluride (CdTe) photovoltaic modules is the lowest cost in the solar industry, and now undercuts fossil fuel-based sources in many regions of the world. This is due to recent efficiency gains brought about by alloying selenium into the CdTe absorber, which has taken cell efficiency from 19.5% to its current record of 22.1%. While the addition of selenium is known to reduce the bandgap of the absorber material and hence increase cell short-circuit current, this effect alone does not explain the performance improvement. Here, by means of cathodoluminescence (CL) and secondary ion mass spectrometry (SIMS), we show that selenium enables higher luminescence efficiency and longer diffusion lengths in the alloyed material, indicating that selenium passivates critical defects in the bulk of the absorber layer. This passivation effect explains the recordbreaking performance of selenium-alloyed CdTe devices, and provides a route for further efficiency improvement that can result in even lower costs for solar generated electricity.

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Recent advancements in CdTe photovoltaic efficiency have come from selenium grading, which reduces the band gap and significantly improves carrier lifetimes. In this work, density functional theory calculations were performed to understand the structural and electronic effects of Se alloying. Special quasirandom structures were used to simulate a random distribution of Se anions. Lattice parameters decrease linearly as Se concentration increases in line with Vegard's Law. The simulated band gap bowing shows strong agreement with experimental values. Selenium, by itself does not

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A cadmium chloride activation treatment is essential for the production of high efficiency cadmium telluride (CdTe) solar cells. However, the effects of the treatment on the distributions of chlorine and sulphur within the device are not fully understood. Here, the detailed locations of chlorine and sulphur in a treated CdTe cell are determined in three dimensions by high resolution dynamic SIMS measurements. Chlorine is found to be present in grain boundaries, grain interiors, extended defects within the grain interiors, at the front interface, and in the cadmium sulphide layer. In each of these regions, the chlorine is likely to have significant effects on local electronic properties of the material, and hence overall device performance. Sulphur is found to have a U-shaped diffusion profile within CdTe grains, indicating a mixed grain boundary and lattice diffusion regime.

Chlorine passivation treatment of cadmium telluride (CdTe) solar cells improves device performance by assisting electron–hole carrier separation at CdTe grain boundaries. Further improvement in device efficiency is observed after alloying the CdTe absorber layer with selenium. High-resolution secondary ion mass spectroscopy (NanoSIMS) imaging has been used to determine the distribution of selenium and chlorine at the CdTe grain boundaries in a selenium-graded CdTe device. Atomistic modeling based on density functional theory (DFT-1/2) further reveals that the presence of selenium and chlorine at an exemplar (110)/(100) CdTe grain boundary passivates critical acceptor defects and leads to n-type inversion at the grain boundary. The defect state analysis provides an explanation for the band-bending effects observed in the energy band alignment results, thereby elucidating mechanisms for high efficiencies observed in Se-alloyed and Cl-passivated CdTe solar cells.

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