First-principles study of the structural and electronic properties of N-doped Zr3C2 MXenes

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

Materials Science in Semiconductor Processing Pub Date : 2025-03-01 DOI:10.1016/j.mssp.2025.109417

Bilal Ahmed , Muhammad Bilal Tahir , Akmal Ali , Muhammad Sagir , Abdelmohsen A. Nassani

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Abstract

In the realm of advanced materials, two-dimensional (2D) compounds like MXenes, a novel class of 2D transition metal carbides and nitrides, have gained significant interest for their unique structural, electronic, and mechanical properties. This study employs Density Functional Theory (DFT) to investigate the structural and electronic properties of nitrogen-doped Zr₃C₂ MXenes. The doped structures exhibit enhanced stability with minor modifications in lattice parameters, as confirmed by cohesive and formation energy analyses. Band structure and density of states (DOS) reveal that pure Zr₃C₃ MXene is metallic, and nitrogen doping enhances the density of states near the Fermi level, suggesting improved electronic interactions and potential applications in catalysis. Optical properties show slight variations upon doping without significant changes to the material's fundamental behavior. These findings suggest nitrogen-doped Zr₃C₂ MXenes are promising candidates for electrocatalytic hydrogen evolution reactions (HER) and other advanced applications.

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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.