DFT-based screening of Cu2ZnSn(Se1-xSx)4 semiconductors for gas adsorption and photocatalytic applications in cement-industry pollutants

Journal of Materials Science: Materials Theory

卷:10

Research

Md. Fahim Al Mamun¹  Tangel Hossen Sehan²  Md. Nurullah²  Ajoy Kumer^3,4 

[1] Department of Chemistry, College of Arts and Sciences, IUBAT—International University of Business Agriculture and Technology, Uttara Model Town, 4-Embankment Drive Road, Sector 10, 1230, Dhaka, Bangladesh

[2] Department of Civil Engineering, College of Engineering Sciences, IUBAT—International University of Business Agriculture and Technology, Uttara Model Town, 4 Embankment Drive Road, Sector 10, 1230, Dhaka, Bangladesh

[3] Department of Civil Engineering, School of Engineering, Monash University Malaysia, Bandar Sunway, 47500, Subang Jaya, Selangor, Malaysia

[4] Department of General Medicine, Saveetha Medical College and Hospital, Saveetha Institute of Medical and Technical Sciences, Chennai, India

关键词: Cement industry pollution;    CZTSSe CuZnSn(SeS) alloys;    Sulfur substitution;    Photocatalytic screening;    Optical properties;    Pollutant adsorption;   

DOI  :  10.1186/s41313-026-00093-5

 received in 2026-06-17, accepted in 2026-09-14,  发布年份 2026

来源: Springer

【 摘 要 】

In this study, Cu2ZnSn(Se1-xSx)4 (CZTSSe) semiconductors are investigated as a composition-dependent first-principles screening platform for pollutant adsorption and photocatalytic-related electronic properties relevant to cement-industry emissions. Density functional theory (DFT) calculations were performed for four compositions: Cu2ZnSnSe4, Cu2ZnSn(Se0.75S0.25)4, Cu2ZnSn(Se0.50S0.50)4, and Cu2ZnSn(Se0.25S0.75)4. Structural, electronic, density-of-states (DOS/PDOS), optical, effective-mass, mechanical, and adsorption properties were evaluated using a consistent computational setup. The calculated PBE band gap decreases from 1.515 eV for Cu2ZnSnSe4 to 1.281 eV for Cu2ZnSn(Se0.25S0.75)4, indicating that Se/S substitution can tune the electronic structure and associated optical response. The calculated adsorption energies show stronger relative interactions for CO2 and SO2 than for CO within the adopted adsorption model, with the strongest CO2 and SO2 interactions obtained for Cu2ZnSnSe4. The effective masses are used only as descriptors of band curvature, while the elastic calculations are interpreted in terms of the theoretical mechanical stability of the idealized structures. These results provide composition-dependent computational trends that can guide subsequent experimental and mechanistic studies. The calculations do not by themselves establish adsorption capacity, pollutant-removal efficiency, photocatalytic efficiency, carrier mobility, regeneration behavior, or long-term industrial stability.

【 授权许可】

CC BY-NC-ND   
© The Author(s) 2026

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