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Wider band-gap window layers can enhance the transmission of sunlight in the short-wavelength region and improve the performance of CdTe solar cells. In this work, we investigated the band structure of In-doped Zn1−xMgxO (ZMO:In) by using first-principles calculations with the GGA + U method and simulated the performance of ZMO:In/CdTe devices using the SCAPS program. The calculation results show that with the increased Mg doping concentration, the band gap of ZMO increases. However, the band gap of ZMO was decreased after In incorporation due to the downwards shifted conduction band. Owing to the improved short circuit current and fill factor, the conversion efficiency of the ZMO:In-based solar cells show better performance as compared with the CdS-based ones. A highest efficiency of 19.63% could be achieved owing to the wider band gap of ZMO:In and the appropriate conduction band offset (CBO) of ~0.23 eV at ZMO:In/CdTe interface when the Mg concentration x approaches 0.0625. Further investigations on thickness suggest an appropriate thickness of ZMO:In (x = 0.0625) in order to obtain better device performance would be 70–100 nm. This work provides a theoretical guidance for designing and fabricating highly efficient CdTe solar cells.

The Band Structures of Zn1−xMgxO(In) and the Simulation of CdTe Solar Cells with a Zn1−xMgxO(In) Window Layer by SCAPS