Growth Dynamics and Characterization of FeCuS Thin Films: A Computational Framework Using a hybrid kMC–DFT Approach

Authors

Keywords:

Growth dynamics, Kinetic Monte Carlo, Density Functional Theory, Optoelectronic characteristics

Abstract

Iron copper sulphide (FeCuS) thin films have recently attracted increasing attention in materials science and renewable energy research because of their favourable semiconducting, optical, and electronic properties. Their suitability for photovoltaic devices, photodetectors, and other optoelectronic systems has been linked to their narrow band gap, high absorption coefficient, and abundant constituent elements. Despite these promising properties, limited understanding has been achieved regarding the growth mechanisms and microscopic structural evolution controlling film performance. Consequently, computational techniques have been recognised as essential tools for predicting and optimising atomic-scale thin-film behaviour and establishing relationships between deposition processes and functional properties. This study employs a hybrid computational framework combining kinetic Monte Carlo and Density Functional Theory (kMC–DFT) to investigate growth dynamics, structural evolution, and optoelectronic characteristics of iron copper sulphide (FeCuS) thin films. This approach addresses the current limitation in correlating growth mechanisms with material functionality, thereby providing a deeper theoretical understanding of FeCuS thin film formation. The FeCuS thin film simulated exhibits excellent deposition characteristics, with complete lattice occupation, smooth morphology, and balanced composition. The estimated band gap of 0.83 eV confirms semiconducting behaviour, making the film a promising candidate for solar cell absorbers, photodetectors, and energy conversion devices.

Dimensions

Adeniji, Q.A., Odunaike, K., Fowodu, T.O., & Talabi, A.T. (2020). Influence of SILAR Cycle on the Energy Bandgap of Iron Copper Sulphide (FeCuS) Thin Films Deposited on SLG Substrate. NanoWorld Journal, 5(4), pp.49-52, https://doi.org/10.17756/nwj.2019-072 DOI: https://doi.org/10.17756/nwj.2019-072

Adeoye, M. O., Awodugba, A. O., & Olopade, I. O. (2016). Optical and structural characterisation of chalcogenide-based thin films for energy applications. Nigerian Journal of Physics, 28(2), 14-20. ISSN (Print): 1595-0611.

Balbuena, J.P. & Martin-Bragado, I. (2017). Lattice kinetic Monte Carlo simulation of epitaxial growth of silicon thin films in H2/SiH4 chemical vapor deposition systems. Thin Solid Films, 634:121–33. https://doi.org/10.1016/j.tsf.2017.05.013 DOI: https://doi.org/10.1016/j.tsf.2017.05.013

Bortz, A.B., Kalos, M.H. & Lebowitz, J.L. (1975). A new algorithm for Monte Carlo simulation of Ising spin systems. J Comput Phys, 17:10–8. https://doi.org/10.1016/0021-9991(75)90060-1 DOI: https://doi.org/10.1016/0021-9991(75)90060-1

Cheimarios, N., To, D., Kokkoris, G., Memos, G. & Boudouvis, A.G. (2021). Monte Carlo and Kinetic Monte Carlo Models for Deposition Processes: A Review of Recent Works. Front. Phys. 9:631918. p. 1-9. https://doi.org/10.3389/fphy.2021.631918 DOI: https://doi.org/10.3389/fphy.2021.631918

Chen, L., Liu, W., & Zhang, S. (2019a). The optoelectronic properties of FeCuS thin films for solar energy applications. Journal of Applied Physics, 126(12), 124312.

Chen, S., Gao, J., Srinivasan, B.M., Zhang, G., Sorkin, V., Hariharaputran, R., et al. (2019b). Origin of ultrafast growth of monolayerWSe2 via chemical vapor deposition. npj Comput Mater. 5:28. https://doi.org/10.1038/s41524-019-0167-2 DOI: https://doi.org/10.1038/s41524-019-0167-2

Collins, S.D., Chatterjee, A. & Vlachos, D.G. (2008). Coarse-grained kinetic Monte Carlo models: Complex lattices, multicomponent systems, and homogenization at the stochastic level. J Chem Phys. 129:184101. https://doi.org/10.1063/1.3005225 DOI: https://doi.org/10.1063/1.3005225

Emegha, J.O. & Nwanze, E.D. (2022). Synthesis and Characterization of Semiconducting Iron Copper Sulphide Thin Films: A Review. Phyaccess, 2(2): 18-24. ISSN Online: 2756-3898, ISSN Print: 2714-500X. https://doi.org/10.47514/phyaccess.2022.2.2.003 DOI: https://doi.org/10.47514/phyaccess.2022.2.2.003

Fowodu, T.O., Adeniji, Q.A., Olayiwola, O.G., Adelaja, A.D., Bamidele, K.J., Emegha, J.O., Saheed, R.A., Borah, D.J. & Ikeme, E.K. (2025). Influence of Varying Iron Ion Concentration and Silar Cycle on the Optical Properties of Iron Copper Sulphide (FeCuS) Thin Films on Different Substrates, Nigerian Journal of Environmental Sciences and Technology (NIJEST), 9(1): 278-289. ISSN (Print): 2734-259X; ISSN (electronic): 2734-2603. https://doi.org/10.36263/nijest.2025.01.36; https://nijest.com/wpcontent/uploads/2025/08/278-289_36_Vol.-9-No.-1_NIJEST.pdf

Gaillard, P., Chanier, T., Henrard, L., Moskovkin, P. & Lucas, S. (2015). Multiscale simulations of the early stages of the growth of graphene on copper. Surf Sci. 637–638:11–8. https://doi.org/10.1016/j.susc.2015.02.014 DOI: https://doi.org/10.1016/j.susc.2015.02.014

Giles, D., Jiang, Q., & Guo, W. (2018). Transition metal chalcogenides for optoelectronic applications: A review on FeCuS thin films. Solar Energy Materials & Solar Cells, 174, 94-103.

Jafari, M., & Alvani, K. (2019). Effect of doping chromium on electronic and magnetic properties of ZnS monolayer: A DFT study. Materials Research Express, 6(8), 0850b5. https://doi.org/10.1088/2053-1591/ab24f9 DOI: https://doi.org/10.1088/2053-1591/ab24f9

Khan, A., Javed, M., & Iqbal, S. (2018). Thin film deposition techniques for the fabrication of FeCuS thin films: A review. Surface and Coatings Technology, 337, 264-275.

Lee, T. K., Sung, K. D., & Jung, J. H. (2015). Electric polarization and diode-like conduction in hydrothermally grown BiFeO3 thin films. Journal of Alloys and Compounds, 622, 734-737. https://doi.org/10.1016/j.jallcom.2014.10.196 DOI: https://doi.org/10.1016/j.jallcom.2014.10.196

Li, X., Zhang, S., Chen, S., Zhang, X., Gao, J., Zhang, Y-W, et al. (2019), Mo concentration controls the morphological transitions from dendritic to semicompact, and to compact growth of monolayer crystalline MoS2 on various substrates. ACS Appl Mater Interfaces. 11:42751–9. https://doi.org/10.1021/acsami.9b14577 DOI: https://doi.org/10.1021/acsami.9b14577

Metropolis, N., Rosenbluth, A.W., Rosenbluth, M.N., Teller, A.H., & Teller, E. (1953). Equation of state calculations by fast computing machines. J Chem Phys, 21:1087–1092. https://doi.org/10.1063/1.1699114 DOI: https://doi.org/10.1063/1.1699114

Nie, Y., Liang, C., Zhang, K., Zhao, R., Eichfeld, S.M., Cha, P-R., et al. (2016). First principles kinetic Monte Carlo study on the growth patterns of WSe2 monolayer. 2D Mater. 3:025029. https://doi.org/10.1088/2053-1583/3/2/025029 DOI: https://doi.org/10.1088/2053-1583/3/2/025029

Okonkwo, E. C., Nnabuchi, M. N., & Ejikeme, P. M. (2022). Optical and structural characterisation of metal sulphide thin films for photovoltaic applications. Nigerian Journal of Technology, 41(3), 453-459.

Ibrahim, M. M., Hassan, M. A., & Hassoon, K. I. (2022). Characterization of FeS2 Thin Film Prepared by Spray Pyrolysis Method for Optoelectronic Applications. Journal of Applied Sciences and Nanotechnology, 2(3), 78-84. https://doi.org/10.53293/jasn.2022.3961.1115 DOI: https://doi.org/10.53293/jasn.2022.3961.1115

Olayiwola, O. G., Odunaike, K., David, T. W., Talabi, A. T., Adeniji, Q. & Fowodu, T. O. (2024). Synthesis of Iron Copper Sulphide (FeCuS) Thin Films and its Characterization. Nigerian Journal of Physics (NJP), 33(1); 43-47. ISSN (Online): 3027-0936; ISSN (Print): 1595-0611. https://doi.org/10.62292/njp.v33i1.2024.199 DOI: https://doi.org/10.62292/njp.v33i1.2024.199

Spade, D.A. (2020). Chapter 1 - Markov chain Monte Carlo methods: Theory and Practice. In: Srinivasa, A.S.R., Rao, C.R.B., Rao, S., (eds). Principles Methods for Data Science, 43 Elsevier. pp. 1–66. Hardback ISBN: 9780444642110. E-book ISBN: 9780444642127S DOI: https://doi.org/10.1016/bs.host.2019.06.001

Trochet, M., Mousseau, N., Béland, L.K, Henkelman, G. (2019). Off-lattice Kinetic Monte Carlo Methods. In: Andreoni, W., Yip. S., (eds) Handbook of Materials Modeling: Methods: Theory and Modeling. Springer, Cham. p. 715–43. https://doi.org/10.1007/978-3-319-42913-7_29-2 DOI: https://doi.org/10.1007/978-3-319-44677-6_29

Varela, A., Anderson, D., & Ribeiro, R. (2020). Monte Carlo simulations of thin film growth: Applications to iron oxide and copper sulphide films. Journal of Vacuum Science & Technology A, 38(1), 013402.

Voter, A.F. (2007). Introduction to the kinetic Monte Carlo method - radiation effects in solids. In: Sickafus, K.E., Kotomin, E.A., Uberuaga, B.P., (eds.). Radiation Effects in Solids. Springer, Dordrecht: Netherlands. NATO Science Series, 235. p. 1–23. Print ISBN: 978-1-4020-5293-4. Online: 978-1-4020-5295-8. https://doi.org/10.1007/978-1-4020-5295-8_1. DOI: https://doi.org/10.1007/978-1-4020-5295-8_1

Akberdin, A. A., Kim, A. S., Orlov, A. S., & Sultangaziyev, R. B. (2024). Mathematical Model of the Phase Composition Diagram of the Fe – S – Cu System. Matalurgija, 63(3-4), 363-365. ISSN: 0543-5846. MATABK 63(3-4) 363-365 (2024)

Zheng, Z., Stephens, R.M., Braatz, R.D., Alkire, R.C. & Petzold, L.R. (2008). A hybrid multiscale kinetic Monte Carlo method for simulation of copper electrodeposition. J Comput Phys. 227:5184–99. https://doi.org/10.1016/j.jcp.2008.01.056 DOI: https://doi.org/10.1016/j.jcp.2008.01.056

Rahman, T.S., Ghosh, C., Trushin, O, Kara, A., & Karim, A. (2004). Atomistic studies of thin film growth. Proc. SPIE Annual Meeting, 5509, 1. https://doi.org/10.1117/12.560016 DOI: https://doi.org/10.1117/12.560016

Published

2026-06-08

How to Cite

Growth Dynamics and Characterization of FeCuS Thin Films: A Computational Framework Using a hybrid kMC–DFT Approach. (2026). Nigerian Journal of Theoretical and Environmental Physics, 4(2), 21-28. https://doi.org/10.62292/njtep.v4i2.2026.126

Issue

Vol. 4 No. 2 (2026): Nigerian Journal of Theoretical and Environmental Physics - Vol. 4 No. 2

Section

Articles
Copyright & Licensing

Copyright (c) 2026 Ayobamidele Dele Adelaja, Temitope Olasile Fowodu, Qasim Abolanle Adeniji, Kayode Johnson Bamidele, Musa Adekunle Fagbohun

Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

How to Cite

Growth Dynamics and Characterization of FeCuS Thin Films: A Computational Framework Using a hybrid kMC–DFT Approach. (2026). Nigerian Journal of Theoretical and Environmental Physics, 4(2), 21-28. https://doi.org/10.62292/njtep.v4i2.2026.126