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Title: A synergistic experimental and theoretical study elucidating the electronic and thermal properties in spinel CuInSnS4

Journal Article · · Materials Research Bulletin

Quaternary chalcogenides of different structure types continue to be of interest due to the novel physical properties they exhibit and for applications ranging from optoelectronics to energy-related technologies. Herein we report on the electronic and thermal properties of spinel CuInSnS4. UV–vis–NIR spectroscopy indicates strong absorption in the visible-light region with an indirect bandgap of 1.52 eV. First-principles computations corroborate our experimental data and reveal that the band-edge electronic properties are due to strong p – d ands – p hybridization and antibonding interactions. Analyses of temperature-dependent thermal properties together with first principles simulations reveal strong anharmonicity and low-lying optical branches that hybridize with the acoustic modes effectively suppressing thermal conductivity. This intrinsically very low thermal conductivity is much lower than that of related chalcogenides. Finally, our findings are discussed in the light of ongoing interest in quaternary metal chalcogenide materials and may aid in the development of this and similar chalcogenides for applications of interest.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO); National Science Foundation (NSF)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
2439821
Journal Information:
Materials Research Bulletin, Journal Name: Materials Research Bulletin Vol. 178; ISSN 0025-5408
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

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