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A comprehensive study of X-ray peak broadening and optical spectrum of Cu2ZnSnS4 nanocrystals for the determination of microstructural and optical parameters

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Abstract

Here, we report a comparative analysis of the detailed structural parameters including crystallite size, stress, strain, and energy density of solvothermally prepared Cu2ZnSnS4 (CZTS) nanocrystals (NCs) based on X-ray diffraction pattern. XRD profile analysis was performed using different models such as, Scherrer, Monshi–Scherrer, Williamson–Hall (W–H), Size–Strain Plot (SSP), Halder–Wagner (H–W), and Warren–Averbach (W–A) methods. The average crystallite size obtained by each method was compared with the mean particle size estimated from SEM and TEM images, which indicates that H–W and W–A methods yield similar crystallite size to that observed in SEM or TEM micrographs. On the other hand, the diffuse reflectance spectrum was analyzed by Kubelka–Munk (KM) relation and compared with Kramers–Kronig (KK) relations. Both methods give similar value of optical band gap for CZTS NCs, suggesting that KK method can be a useful supportive to Kubelka–Munk formalism. A high Urbach energy of 234 meV was estimated from equivalent absorption coefficient, which can be attributed to the increased structural disorder originated in the NCs due to their nanometric size. The optical reflectance measurement was used to derive the optical constants of CZTS NCs from KK analysis. The present research may serve as important guideline to determine accurate structural and optical parameters of the material under investigation for their effective use in optoelectronic devices.

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Acknowledgements

D. Mora-Herrera (CVU 862194) is thankful to CONACYT for extending doctoral scholarship in Materials Science. We acknowledge the help received from Dr. Ulises Salazar Kuri of X-ray diffraction laboratory of Institute of Physics, BUAP to extend the facility.

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  1. Instituto de Física, BUAP, Ciudad Universitaria, Av. San Claudio y Blvd. 18 Sur Col. San Manuel, C.P. 72570, Puebla, México

    D. Mora-Herrera & Mou Pal

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Mora-Herrera, D., Pal, M. A comprehensive study of X-ray peak broadening and optical spectrum of Cu2ZnSnS4 nanocrystals for the determination of microstructural and optical parameters. Appl. Phys. A 128, 1008 (2022). https://doi.org/10.1007/s00339-022-06137-0

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