article · physica status solidi (b)
This research evaluates the structural, electronic, optical, and photocatalytic behaviours of two-dimensional MXene monolayers composed of scandium, hydrogen, and either carbon or nitrogen under varying biaxial strain. Computational simulations confirm that both monolayer forms maintain thermal and dynamic stability across different operating conditions. Electronic calculations show a fundamental distinction between the materials: the nitrogen-based monolayer is metallic, while the carbon-based monolayer behaves as a semiconductor with a strain-tunable bandgap ranging between 1.55 and 2.07 electronvolts. Optical assessments demonstrate that the carbon-based structure exhibits stable reflectivity alongside strong ultraviolet light absorption. These characteristics point to the carbon-based monolayer as a viable candidate for photocatalytic systems, particularly in clean energy production and environmental remediation.
Identifying stable two-dimensional materials with tunable electronic and optical profiles is vital for advancing clean energy and green technologies. By demonstrating strong ultraviolet absorption and adjustable semiconducting properties under strain, this material offers potential for harnessing solar energy to split water into clean hydrogen fuel or break down environmental pollutants.
This theoretical, early-stage computational work identifies potential uses in ultraviolet-driven photocatalysis, clean hydrogen generation via water splitting, and optoelectronic devices. Prospective users include developers of advanced catalysts and specialised optical components. However, because the study relies strictly on first-principles simulations without physical synthesis or device fabrication, the findings remain distant from practical commercial deployment.
AI-generated from the published abstract. Always read the original work before citing.
In this article, this study uses density functional theory to investigate the structural, electronic, optical, and photocatalytic properties of the Sc 2 XH 2 MXene monolayers (X = C or N ) under biaxial strain. The thermal and dynamic stabilities of the monolayers are verified through phonon dispersion analyses and ab initio molecular dynamics simulations, confirming robust structural integrity under various conditions. Electronic band structure calculations, performed using both PBE‐GGA and the more accurate HSE06 exchange‐correlation functionals, reveal a striking contrast between the C‐based and N‐based systems: The Sc 2 CH 2 monolayer exhibits semiconducting behavior with HSE06 bandgaps of 1.55, 1.66, 1.78, 1.83, 1.99, 2.07, and 2.01 eV for strains of −6%, −4%, −2%, 0%, 2%, 4%, and 6%, respectively, whereas Sc 2 NH 2 displays metallic characteristics. Optical analysis of the Sc 2 CH 2 monolayer reveals steady reflectivity and pronounced ultraviolet (UV) absorption, indicating its excellent potential for UV‐driven photocatalytic applications. These results underscore the promise of the Sc 2 XH 2 MXene system particularly the Sc 2 CH 2 variant for applications in energy conversion and environmental remediation via photocatalytic water splitting and advanced optoelectronic devices.
This page summarises published work. The authoritative version sits with the publisher.
DOI: 10.1002/pssb.202500003
Is something wrong with this record? Report it or request removal.
Discussion
Have you built on this work, tried to replicate it, or seen it applied in practice? Share what you know. Verified researchers and MARATTO™ domain experts can open a discussion, and any member can reply. Contributions are reviewed before they appear.
No discussion yet. Open the first thread.
New to MARATTO™? Create a free account.
