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Advances in Thin-Film Composites: Mechanisms, Recent Developments and Applications
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Advances in Thin-Film Composites: Mechanisms, Recent Developments and Applications

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Thin Films and Interfaces".

Deadline for manuscript submissions: 20 July 2025 | Viewed by 2245

Special Issue Editors

Prof. Dr. Sandra Carvalho

E-Mail Website
Guest Editor
Department of Mechanical Engineering, University of Coimbra, Rua Luis Reis Santos, 3030-788 Coimbra, Portugal
Interests: thin-film composites; surface engineering; coatings; biomaterials; food packaging; nanoparticles; corrosion; wear; sensors; antimicrobial; osseointegration; anodization; cutting tools; self-cleaning
Special Issues, Collections and Topics in MDPI journals
Dr. Susana Devesa

E-Mail Website
Guest Editor Assistant
CEMMPRE, ARISE, Department of Mechanical Engineering, University of Coimbra, Rua Luís Reis Santos, 3030-788 Coimbra, Portugal
Interests: functional coatings; thin films; corrosion; wear
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The development of materials has reached a stage where it is difficult for a single material to fully meet the diverse and complex demands of modern high-tech applications.

Thin-film composites (TFCs) enable the design of surfaces with enhanced mechanical and functional properties without compromising the bulk properties of the material. These coatings are particularly relevant in industries where high performance is required, such as the automotive, aerospace, electronics, and biomedical sectors.

TFCs stand out by offering improved hardness, tribological performance, and high resistance to oxidation and corrosion at elevated temperatures. The nanoscale interactions between materials in TFCs result in synergistic effects that exceed the simple sum of the constituent properties, making them ideal for advanced applications where multiple performance factors are critical.

We welcome original research papers, reviews, and case studies that explore the synthesis, characterization, and practical applications of thin-film composites. Papers discussing interdisciplinary innovations or presenting novel insights into the nano-mechanical behavior and performance of TFCs in real-world applications are particularly encouraged.

This Special Issue aims to highlight the versatility and cutting-edge developments in TFCs that are driving progress in multiple industries, from mechanical cutting tools to solar energy solutions. Through collaborative efforts in research and application, we aim to advance our understanding and capabilities in creating high-performance materials for the next generation of technology.

Prof. Dr. Sandra Carvalho
Guest Editor

Dr. Susana Devesa
Guest Editor Assistant

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • thin-film composites (TFCs)
  • coatings
  • mechanical properties
  • synthesis and characterization
  • functional properties
  • high-tech applications
  • advanced applications

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Published Papers (3 papers)

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Research

31 pages, 10573 KiB  
Article
Assessing Cu3BiS3 for Thin-Film Photovoltaics: A Systematic DFT Study Comparing LCAO and PAW Across Multiple Functionals
by Carlos O. Amorim, Sivabalan M. Sivasankar and António F. da Cunha
Materials 2025, 18(6), 1213; https://doi.org/10.3390/ma18061213 - 8 Mar 2025
Viewed by 1043
Abstract
Cu3BiS3 (CBS) has emerged as a promising earth-abundant absorber for thin-film photovoltaics, offering a sustainable alternative to conventional technologies. However, ab initio studies on its optoelectronic properties remain scarce and often yield contradictory results. This study systematically examines the influence [...] Read more.
Cu3BiS3 (CBS) has emerged as a promising earth-abundant absorber for thin-film photovoltaics, offering a sustainable alternative to conventional technologies. However, ab initio studies on its optoelectronic properties remain scarce and often yield contradictory results. This study systematically examines the influence of two density functional theory (DFT) methodologies, linear combination of atomic orbitals (LCAO) and projector augmented wave (PAW), on the structural and electronic properties of CBS, aiming to establish a reliable computational framework for future research. With this in mind, we also assessed the impact of a wide range of exchange-correlation (XC) functionals within both methods, including 6 from the local density approximation (LDA) family (HL, PW, PZ, RPA, Wigner, XA), 10 from the generalized gradient approximation (GGA) family (BLYP, BP86, BPW91, GAM, KT2, PBE, PBEsol, PW91, RPBE, XLYP), 2 meta-GGA functionals (SCAN, R2SCAN), and the hybrid HSE06 functional. Both LCAO and PAW consistently predict an indirect bandgap for CBS across all XC functionals, aligning with most previous DFT studies but contradicting experimental reports of a direct transition. The LDA and meta-GGA functionals systematically underestimated the CBS bandgap (<1 eV), with further reductions upon structural relaxation. GGA functionals performed better, with BLYP and XLYP yielding the most experimentally consistent results. The hybrid HSE06 functional substantially overestimated the bandgap (1.9 eV), with minimal changes after relaxation. The calculated hole and electron effective masses reveal strong anisotropy along the X, Y, and Z crystallographic directions. Additionally, CBS exhibits an intrinsic p-type nature, as the Fermi level consistently lies closer to the valence band maximum across all methods and functionals. However, the PAW method generally predicted more accurate lattice parameters than LCAO; the best agreement with experimental values was achieved using the PW91 (1.2% deviation) and HSE06 (0.9% deviation) functionals within LCAO. Based on these findings, we recommend the PW91 functional with LCAO for structural optimizations in large supercell studies of CBS dopants and/or defects and BLYP/XLYP for electronic properties. Full article
(This article belongs to the Special Issue Advances in Thin-Film Composites: Mechanisms, Recent Developments and Applications)
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28 pages, 31225 KiB  
Article
Achieving Superlubricity: Development of Multilayer Co-Doped DLC Coatings and Tribological Evaluation with Eco-Friendly Base Oil and Low-SAPS Oil Formulations
by Mobeen Haneef, Manuel Evaristo, Liuquan Yang, Ardian Morina and Bruno Trindade
Materials 2025, 18(4), 847; https://doi.org/10.3390/ma18040847 - 14 Feb 2025
Viewed by 457
Abstract
To address modern tribological challenges—reducing friction and wear to conserve resources while minimising environmental impact—cobalt-doped DLC (Co-DLC) coatings were developed. These nanometric multilayer coatings, designed to retain key properties such as hardness, reduced modulus, and substrate adhesion, were fabricated using non-reactive DC magnetron [...] Read more.
To address modern tribological challenges—reducing friction and wear to conserve resources while minimising environmental impact—cobalt-doped DLC (Co-DLC) coatings were developed. These nanometric multilayer coatings, designed to retain key properties such as hardness, reduced modulus, and substrate adhesion, were fabricated using non-reactive DC magnetron sputtering (DCMS). The multilayer structure was achieved by controlling the planetary substrate holder’s rotational speed. Characterisation of microscopic, chemical, structural, and mechanical properties was performed using techniques including FEI-SEM, EDS, XRD, TEM, Raman spectroscopy, scratch adhesion testing, and nanoindentation. Tribological performance was evaluated under boundary and fully flooded lubrication using PAO4 base oil and formulations with ashless, sulphur-free AW and EP additives. The coatings exhibited a granular surface morphology, columnar cross-sections, and amorphous structure. Increased dopant concentrations slightly enhanced graphitisation and significantly improved adhesion, though hardness and reduced modulus decreased. Tribological testing revealed superlubricity in several coating–oil combinations and significantly reduced wear rates with higher dopant levels and new additives. A phosphate ester additive without an amine group achieved the lowest COF values, while one with an amine group yielded minimal wear rates. These findings highlight the potential of Co-DLC coatings and tailored additives to minimise friction and wear effectively. Full article
(This article belongs to the Special Issue Advances in Thin-Film Composites: Mechanisms, Recent Developments and Applications)
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10 pages, 17192 KiB  
Article
Influence of Interface Mixed Layer on Non-Collinear Exchange Coupling in V-Fe Multilayers
by Agnieszka Ranecka, Maria Pugaczowa-Michalska and Lesław Smardz
Materials 2025, 18(3), 697; https://doi.org/10.3390/ma18030697 - 5 Feb 2025
Viewed by 468
Abstract
V/Fe multilayers were prepared on naturally oxidized Si(100) substrates at room temperature (RT) by UHV magnetron sputtering. Mixing effects at the Fe–V interfaces were investigated in-situ, directly after deposition, by means of X-ray photoelectron spectroscopy (XPS). The results of systematic in-situ XPS studies [...] Read more.
V/Fe multilayers were prepared on naturally oxidized Si(100) substrates at room temperature (RT) by UHV magnetron sputtering. Mixing effects at the Fe–V interfaces were investigated in-situ, directly after deposition, by means of X-ray photoelectron spectroscopy (XPS). The results of systematic in-situ XPS studies of the integral intensity of the Fe-2p peak, as a function of the nominal thickness of the Fe sublayer deposited on vanadium, allowed us to estimate the thickness of the pure iron layer that forms the mixed layer at about 0.4 nm. Assuming the same thickness of the vanadium layer that forms the mixed layer, the estimated thickness of the mixed layer near the Fe–V interface was about 0.8 nm. In the analysis of magnetic hysteresis loops, in addition to the bilinear (J1) and biquadratic (J2) coupling constant, the contribution of the cubic exchange constant (J3) was taken into account, which also contributed significantly to the total energy. Higher order interactions (J2 and J3) are particularly important for V spacer thicknesses greater than 7 atomic monolayers. Hydrogen absorption in V/Fe multilayers at RT and a pressure of about 1 bar causes an increase in the biquadratic coupling constant J2, while the values of J1 and J3 are reduced. A comparison of the obtained experimental results and available theoretical models leads to the conclusion that the mechanism of “fluctuating thickness of the non-magnetic spacer” could be responsible for the biquadratic exchange coupling. On the other hand, the “loose spins” model can explain the cubic coupling in the V/Fe multilayers. The modification of the interlayer exchange coupling using hydrogen is fully reversible. Full article
(This article belongs to the Special Issue Advances in Thin-Film Composites: Mechanisms, Recent Developments and Applications)
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