Authors
Yongcheng Zhu, Zewen Xiao
Published in
The journal of physical chemistry letters. Pages 11144-11157. Oct 17, 2025. Epub Oct 17, 2025.
Abstract
Cadmium sulfide (CdS) serves as a vital wide-bandgap buffer/window layer in thin-film photovoltaics due to its superior optoelectronic properties. Despite its intrinsic weak n-type conductivity, persistent controversies surround the p-type doping feasibility. Concurrently, n-type enhancement in chemical bath deposition-grown CdS─where low carrier concentrations critically constrain device performance─faces persistent inconsistencies in dopant efficacy reports and insufficient exploration of alternatives. In this work, we resolve these challenges through systematic first-principles defect analysis, demonstrating that p-type doping remains fundamentally precluded by spontaneous VS-mediated compensation and deep acceptor levels in Group IB (CuCd, AgCd, AuCd) and Group VA (NS, PS, AsS) substitutions, compounded by interstitial donor compensation (Lii, Nai, Ki) dominating over substitutional acceptors (LiCd, NaCd, KCd) in Group IA systems. For n-type enhancement, transformative breakthroughs emerge where counterintuitive Cd-rich conditions maximize the Group IIIA efficacy (AlCd, GaCd, InCd), novel Group IIIB (ScCd, YCd, LaCd) substitutions achieve 5-6 order enhancement, and halogen doping (ClS, BrS, IS) under S-poor conditions yields a breakthrough 6-7 order conductivity improvement─surpassing all cation-based approaches. These defect-engineered strategies establish new paradigms for high-performance CdS window layers.
PMID:
41108034
Bibliographic data and abstract were imported from PubMed on 18 Oct 2025.
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