In pursuing sustainable energy solutions, thin-film solar cells based on the Copper zinc tin sulfide (CZTS) absorber material have garnered significant attention due to their earth-abundant and non-toxic composition. However, the modest efficiency demonstrated by CZTS solar cells has prompted researchers to investigate novel approaches to improve their performance. An area of potential advancement entails the integration of appropriate hole transport layers (HTLs). In this simulation-based study, we focused on FeS2 as a highly promising candidate for use as an HTL in CZTS-based solar cells. FeS2, traditionally considered n-type, was tailored to achieve p-type conductivity through the negative ion implantation (O, P, and As) process. 40 keV ion beam was utilized, with three doses (105, 1010, 1015 cm−2) applied for each ion beam. We demonstrate successful p-type doping of FeS2 with a hole concentration of ∼1020 cm−3 in case of 1015 cm−2 dose, paving the way for its integration as an effective HTL within the CZTS solar cell structure.
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