Unlocking Ta₂C MXene through first principle study: How vacuum thickness shapes its electronic, optical and thermodynamic marvels

IF 4.2 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Materials Science in Semiconductor Processing Pub Date : 2025-02-16 DOI:10.1016/j.mssp.2025.109384

Shabir Ali , Xinhua Wang , Muhammad Khan , Nasir A. Ibrahim , Nosiba S. Badher , Mohammed Saad Aleissa , Mohamed Hassan Eisa , Vajid Nettoor Veettil

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引用次数: 0

Abstract

This article presents a comprehensive and innovative investigation into the influence of vacuum thickness on the electronic, optical, and thermodynamic properties of two-dimensional (2D) Ta₂C MXene using advanced first-principles simulations. As MXenes emerge as front-runners in various high-impact industrial applications, understanding the nuances of their properties is paramount. Our findings reveal that vacuum thickness significantly affects the electronic characteristics of Ta₂C MXene. Additionally, our detailed analysis of optical properties including dielectric function, reflectivity, refractive index, and extinction coefficient demonstrates a consistent enhancement in these parameters with increasing vacuum thickness, underscoring the tunability of Ta₂C MXene for specific optical applications. Furthermore, variations in vacuum thickness leads to significant changes in thermodynamic properties under different temperature conditions. This research not only deepens our understanding of Ta₂C MXene but also provides pivotal insights for the development of next-generation technologies, solidifying the role of vacuum engineering in optimizing MXene-based materials for energy storage devices.

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来源期刊

Materials Science in Semiconductor Processing 工程技术-材料科学：综合

CiteScore

8.00

自引率

4.90%

发文量

780

审稿时长

42 days

期刊介绍： Materials Science in Semiconductor Processing provides a unique forum for the discussion of novel processing, applications and theoretical studies of functional materials and devices for (opto)electronics, sensors, detectors, biotechnology and green energy. Each issue will aim to provide a snapshot of current insights, new achievements, breakthroughs and future trends in such diverse fields as microelectronics, energy conversion and storage, communications, biotechnology, (photo)catalysis, nano- and thin-film technology, hybrid and composite materials, chemical processing, vapor-phase deposition, device fabrication, and modelling, which are the backbone of advanced semiconductor processing and applications. Coverage will include: advanced lithography for submicron devices; etching and related topics; ion implantation; damage evolution and related issues; plasma and thermal CVD; rapid thermal processing; advanced metallization and interconnect schemes; thin dielectric layers, oxidation; sol-gel processing; chemical bath and (electro)chemical deposition; compound semiconductor processing; new non-oxide materials and their applications; (macro)molecular and hybrid materials; molecular dynamics, ab-initio methods, Monte Carlo, etc.; new materials and processes for discrete and integrated circuits; magnetic materials and spintronics; heterostructures and quantum devices; engineering of the electrical and optical properties of semiconductors; crystal growth mechanisms; reliability, defect density, intrinsic impurities and defects.