Influence of phonon anharmonicity on Raman spectra of Cu₂ZnSn(S,Se)₄ polycrystalline thin films through computational study.

ABSTRACT: Cu₂ZnSn(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

SUBMITTER: Romaniuk YA 

PROVIDER: S-EPMC11697066 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature