Influence of phonon anharmonicity on Raman spectra of Cu 2 ZnSn(S,Se) 4 polycrystalline thin films through computational study.

Autor: Romaniuk YA; State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai, 200241, People's Republic of China. yurii@lps.ecnu.edu.cn.; V. Ye Lashkaryov Institute of Semiconductor Physics, NAS of Ukraine, Kyiv, 03680, Ukraine. yurii@lps.ecnu.edu.cn., Babichuk IS; V. Ye Lashkaryov Institute of Semiconductor Physics, NAS of Ukraine, Kyiv, 03680, Ukraine. ivan@szu.edu.cn.; School of Mechanical and Automation Engineering and Jiangmen Key Laboratory of Intelligent Manufacturing of Polymer Materials, Wuyi University, Jiangmen, 529020, People's Republic of China. ivan@szu.edu.cn., Korotyeyev VV; V. Ye Lashkaryov Institute of Semiconductor Physics, NAS of Ukraine, Kyiv, 03680, Ukraine., Yukhymchuk VO; V. Ye Lashkaryov Institute of Semiconductor Physics, NAS of Ukraine, Kyiv, 03680, Ukraine., Dzhagan VM; V. Ye Lashkaryov Institute of Semiconductor Physics, NAS of Ukraine, Kyiv, 03680, Ukraine., Virko SV; V. Ye Lashkaryov Institute of Semiconductor Physics, NAS of Ukraine, Kyiv, 03680, Ukraine., Semenenko MO; V. Ye Lashkaryov Institute of Semiconductor Physics, NAS of Ukraine, Kyiv, 03680, Ukraine., Stetsenko MO; School of Science, Westlake University, Hangzhou, 310024, Zhejiang, People's Republic of China.; Institute of Natural Sciences, Westlake University, Hangzhou, 310024, Zhejiang, People's Republic of China., Tiutiunnyk A; Departamento de Física, FACI, Universidad de Tarapacá, 1000000, Arica, Chile. tyutyunnyk.a.m@uta.cl., Pérez LM; Departamento de Ingeniería Industrial y de Sistemas, Universidad de Tarapacá, 1000000, Arica, Chile., Laroze D; Instituto de Alta Investigación, Universidad de Tarapacá, 1000000, Arica, Chile.
Jazyk: angličtina
Zdroj: Scientific reports [Sci Rep] 2025 Jan 02; Vol. 15 (1), pp. 366. Date of Electronic Publication: 2025 Jan 02.
DOI: 10.1038/s41598-024-83117-9
Abstrakt: Cu 2 ZnSn(S,Se) 4 (CZT(S,Se)) thin films exhibit the characteristics necessary to be effective absorbers in solar cells. In this report, the room temperature experimental Raman scattering spectra, recorded at different excitation wavelengths, are systematically analyzed theoretically using the results of DFT harmonic frequencies calculations at the Γ-point for various modifications of kesterite (KS), stannite (ST), and pre-mixed Cu-Au (PMCA) crystal structures. The specific anharmonism-induced features in the spectra of CZT(S,Se) crystals are identified, and the spectral lineshapes at varied strengths of anharmonic interaction are simulated. A robust agreement between the experimental Raman spectrum and the theoretical results is demonstrated, ensuring the reliability of estimating parameters related to anharmonic effects. Therefore, our findings show that incorporating anharmonism as an additional contribution to the phonon spectra, particularly in non-resonant cases, allows for a more accurate description of the vibrational properties of CZT(S,Se). This could play a crucial role in distinguishing between different phases of CZT(S,Se) materials and open new possibilities for the fabrication of solar cells with enhanced characteristics.
Competing Interests: Declarations. Competing interests: The authors declare no competing interests.
(© 2024. The Author(s).)
Databáze: MEDLINE
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