Spectroscopy and Theoretical Modeling of Phonon Vibration Modes and Band Gap Energy of Cu 2 ZnSn(S x Se 1- x ) 4 Bulk Crystals and Thin Films.

Autor: Babichuk IS; Faculty of Intelligent Manufacturing, Wuyi University, Jiangmen 529020, P.R. China.; V. Lashkaryov Institute of Semiconductor Physics, NAS of Ukraine, Kyiv 03680, Ukraine., Romaniuk YA; V. Lashkaryov Institute of Semiconductor Physics, NAS of Ukraine, Kyiv 03680, Ukraine.; Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, P.R. China., Golovynskyi S; Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, P.R. China., Hurtavy VG; State Research and Production Association 'Research and Practice Center for Material Science of the National Academy of Sciences of Belarus', Minsk 220072, Belarus., Mudryi AV; State Research and Production Association 'Research and Practice Center for Material Science of the National Academy of Sciences of Belarus', Minsk 220072, Belarus., Zhivulko VD; State Research and Production Association 'Research and Practice Center for Material Science of the National Academy of Sciences of Belarus', Minsk 220072, Belarus., Babichuk IV; National Center 'Minor Academy of Sciences of Ukraine', Kyiv 04119, Ukraine., Xu C; School of Applied Physics and Materials, Wuyi University, Jiangmen 529020, P.R. China., Lin C; Faculty of Intelligent Manufacturing, Wuyi University, Jiangmen 529020, P.R. China., Cao M; Faculty of Intelligent Manufacturing, Wuyi University, Jiangmen 529020, P.R. China., Hreshchuk OM; V. Lashkaryov Institute of Semiconductor Physics, NAS of Ukraine, Kyiv 03680, Ukraine., Yukhymchuk VO; V. Lashkaryov Institute of Semiconductor Physics, NAS of Ukraine, Kyiv 03680, Ukraine., Valakh MY; V. Lashkaryov Institute of Semiconductor Physics, NAS of Ukraine, Kyiv 03680, Ukraine., Li B; Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, P.R. China., Yang J; Faculty of Intelligent Manufacturing, Wuyi University, Jiangmen 529020, P.R. China.
Jazyk: angličtina
Zdroj: ACS omega [ACS Omega] 2021 Oct 21; Vol. 6 (43), pp. 29137-29148. Date of Electronic Publication: 2021 Oct 21 (Print Publication: 2021).
DOI: 10.1021/acsomega.1c04356
Abstrakt: Semiconductor Cu 2 ZnSn(S x Se 1- x ) 4 (CZTSSe) solid solution is considered as a perspective absorber material for solar cells. However, during its synthesis or deposition, any modification in the resulting optical properties is hardly predicted. In this study, experimental and theoretical analyses of CZTSSe bulk crystals and thin films are presented based on Raman scattering and absorption spectroscopies together with compositional and morphological characterizations. CZTSSe bulk and thin films are studied upon a change in the x = S/(S + Se) aspect ratio. The morphological study is focused on surface visualization of the solid solutions, depending on x variation. It has been discovered for the first time that the surface of the bulk CZTSSe crystal with x = 0.35 has pyramid-like structures. The information obtained from the elemental analysis helps to consider the formation of a set of possible intrinsic lattice defects, including vacancies, self-interstitials, antisites, and defect complexes. Due to these results and the experimentally obtained values of the band gap within 1.0-1.37 eV, a deviation from the calculated band gap values is estimated in the range of 1.0-1.5 eV. It is suggested which defects can have an influence on such a band gap change. Also, on comparing the experimental Raman spectra of CZTSSe with the theoretical modeling results, an excellent agreement is obtained for the main Raman bands. The proposed theoretical approach allows to estimate the values of concentration of atoms (S or Se) for CZTSSe solid solution directly from the experimental Raman spectra. Thus, the visualization of morphology and the proposed theoretical approach at various x values will help for a deeper understanding of the CZTSSe structure to develop next-generation solar cells.
Competing Interests: The authors declare no competing financial interest.
(© 2021 The Authors. Published by American Chemical Society.)
Databáze: MEDLINE
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