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

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Chinese explanation / 中文解读

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Original 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.

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