biostudies-literatureUnknown12(34)He XThe short-circuit current density (J SC) of CdTe solar cells both in the short and long wavelength regions can be effectively enhanced by using CdS/CdSe as the composite window layer. CdS/CdSe composite layers would interdiffuse to form the CdSe x S1-x ternary layer during the high temperature deposition process of CdTe films. In this paper, the electronic properties of CdSe x S1-x (0 ≤ x ≤ 1) ternary alloys are investigated by first-principles calculation based on the density functional theory (DFT) and the performance of CdS/CdSe/CdTe devices are modeled by SCAPS to reveal why CdS/CdSe complex layers have good effects. The calculation results show that the position of the valence band of CdSeRSC advances22188-22196https://www.ebi.ac.uk/biostudies/studies/S-EPMC9364174biostudies-literatureFirst-principles investigation on the electronic structures of CdSe x S1-x and simulation of CdTe solar cell with a CdSe x S1-x window layer by SCAPS.PMC9364174Feng LWu LLi CZhang JHe XTang PHao XDu ZfalseFirst-principles investigation on the electronic structures of CdSe x S1-x and simulation of CdTe solar cell with a CdSe x S1-x window layer by SCAPS.The short-circuit current density (J SC) of CdTe solar cells both in the short and long wavelength regions can be effectively enhanced by using CdS/CdSe as the composite window layer. CdS/CdSe composite layers would interdiffuse to form the CdSe x S1-x ternary layer during the high temperature deposition process of CdTe films. In this paper, the electronic properties of CdSe x S1-x (0 ≤ x ≤ 1) ternary alloys are investigated by first-principles calculation based on the density functional theory (DFT) and the performance of CdS/CdSe/CdTe devices are modeled by SCAPS to reveal why CdS/CdSe complex layers have good effects. The calculation results show that the position of the valence band of CdSe2022-01-01T00:00:00Z2022 Aug2025-04-18T19:05:44.328Z2025-04-07T06:45:14.202ZS-EPMC93641743604306310.1039/d2ra03053e