Solution-processed Cd-substituted CZTS nanocrystals for sensitized liquid junction solar cells

•Synthesis of Cu2CdSnS4 (CCTS) and Cu2ZnSnS4 (CZTS) nanocrystals using low-cost homemade hot-injection method.•First-principles DFT calculated phonon dispersion shows that both CCTS and CZTS are stable at ambient pressure.•Bandgap reduction from 1.51 eV (kesterite- CZTS) to 1.1 eV (stannite-CCTS) is...

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Published in:Journal of alloys and compounds 2022-01, Vol.890, p.161575, Article 161575
Main Authors: Rondiya, Sachin R., Jadhav, Yogesh A., Živković, Aleksandar, Jathar, Sagar B., Rahane, Ganesh K., Cross, Russell W., Rokade, Avinash V., Devan, Rupesh S., Kolekar, Sadhu, Hoye, Robert L.Z., Ghosh, Hirendra N., de Leeuw, Nora H., Jadkar, Sandesh R., Dzade, Nelson Y.
Format: Article
Language:English
Subjects:
Cadmium
Cadmium substitution
Copper zinc tin sulfide
Cu2CdSnS4
Density functional theory
Energy conversion efficiency
Energy gap
First principles
First-principles density functional theory
Lattice sites
Liquid junction
Nanocrystals
Optical properties
Optimization
Optoelectronics
Phase transformation
Photovoltaic
Photovoltaic cells
Solar cells
Solution-processed
Substitutes
Zinc
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Summary:•Synthesis of Cu2CdSnS4 (CCTS) and Cu2ZnSnS4 (CZTS) nanocrystals using low-cost homemade hot-injection method.•First-principles DFT calculated phonon dispersion shows that both CCTS and CZTS are stable at ambient pressure.•Bandgap reduction from 1.51 eV (kesterite- CZTS) to 1.1 eV (stannite-CCTS) is demonstrated.•Fabricated CCTS nanocrystals sensitize solar cell exhibits a power conversion efficiency of 1.1% compared to 0.25% for CZTS. [Display omitted] The Earth-abundant kesterite Cu2ZnSnS4 (CZTS) exhibits outstanding structural, optical, and electronic properties for a wide range of optoelectronic applications. However, the efficiency of CZTS thin-film solar cells is limited due to a range of factors, including electronic disorder, secondary phases, and the presence of anti-site defects, which is a key factor limiting the Voc. The complete substitution of Zn lattice sites in CZTS nanocrystals (NCs) with Cd atoms offers a promising approach to overcome several of these intrinsic limitations. Herein, we investigate the effects of substituting Cd2+ into Zn2+ lattice sites in CZTS NCs through a facile solution-based method. The structural, morphological, optoelectronic, and power conversion efficiencies (PCEs) of the NCs synthesized have been systematically characterized using various experimental techniques, and the results are corroborated by first-principles density functional theory (DFT) calculations. The successful substitution of Zn by Cd is demonstrated to induce a structural transformation from the kesterite phase to the stannite phase, which results in the bandgap reduction from 1.51 eV (kesterite) to 1.1 eV (stannite), which is closer to the optimum bandgap value for outdoor photovoltaic applications. Furthermore, the PCE of the novel Cd-substituted liquid junction solar cell underwent a four-fold increase, reaching 1.1%. These results highlight the importance of substitutional doping strategies in optimizing existing CZTS-based materials to achieve improved device characteristics.
ISSN:0925-8388
1873-4669
DOI:10.1016/j.jallcom.2021.161575