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Meeting 2023 TMS Annual Meeting & Exhibition
Symposium Energy Technologies and CO2 Management
Presentation Title DFT Study of CuS-ZnS Heterostructures
Author(s) Louis Oppong-Antwi, Judy Hart
On-Site Speaker (Planned) Louis Oppong-Antwi
Abstract Scope Heterostructure and solid solution formation provide new approaches to tuning the optoelectronic properties of semiconductor materials. In this work, using density functional theory (DFT) calculations, the structural and optoelectronic properties of CuS-ZnS heterostructures were systematically studied as a function of ZnS layer thickness. The results show that varying the thickness of ZnS influences the gap between the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) of the structure. Also, the electronic properties of the CuS-ZnS heterostructures are sensitive to changes in the bonding environment at the interface, with particular thicknesses of ZnS corresponding to interfacial arrangements that give lower formation energies and HOMO-LUMO gaps than other structures. Based on the results, CuS-ZnS heterostructures can be expected to have tunable optoelectronic properties with HOMO-LUMO gaps in the energy range of visible light.
Proceedings Inclusion? Planned:
Keywords Energy Conversion and Storage, Other, Other


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