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

Published

May 11, 2024

Author(s)

Oluwagbemiga Ojo, Long Ma, Wilarachchige Gunatilleke, Adam Biacchi, Hsin Wang, Lilia Woods, George Nolas

Abstract

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 and s − 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. 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.

Citation

Materials Research Bulletin

Volume

178

Pub Type

Journals

Download Paper

https://doi.org/10.1016/j.materresbull.2024.112888

Local Download

Citation

Ojo, O. , Ma, L. , Gunatilleke, W. , Biacchi, A. , Wang, H. , Woods, L. and Nolas, G. (2024), A synergistic experimental and theoretical study elucidating the electronic and thermal properties in spinel CuInSnS4, Materials Research Bulletin, [online], https://doi.org/10.1016/j.materresbull.2024.112888, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=957277 (Accessed June 15, 2024)