Abstract
In this paper, we report on numerical analysis of the CZTS based solar cells performed by the solar cell capacitance simulator (SCAPS-1D). The main objective of this study is to reveal the prospect of using a novel nontoxic n-type ZrS2 transition metal dichalcogenides (TMDCs) as a buffer layer, the first of its kind. The different photovoltaic parameters of the proposed Al-doped ZnO (AZO)/ZrS2/CZTS structure are studied in detail versus each layer's thickness and carrier concentration. Our results reveal an optimized PCE of about 17.61% at corresponding thicknesses of 0.05 μm, 0.1 μm, and 0.3 μm for the window, absorber, and buffer layers, respectively. Additionally, the impact of the energy bandgap (Eg) of the ZrS2 buffer layer on the cell performance is investigated, with an optimized Eg of 1.54 eV. The results are discussed in terms of the conduction band alignments at the CZTS/ZrS2 buffer absorber interface. Furthermore, the photovoltaic cell performance is evaluated versus the defect level of the ZrS2 buffer layer. It has been figured out that deep defect levels beyond 1 × 1015 cm−3 diminish the Jsc. The results revealed that the ZrS2 could be a practical alternative for fabricating nontoxic CZTS solar cells.
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