High performance of a vacancy-defected B3C2N3 nanosheets for lithium storage in Li-ion batteries: A first-principles study

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

Materials Science in Semiconductor Processing Pub Date : 2025-02-24 DOI:10.1016/j.mssp.2025.109411

Rezvan Rahimi , Mohammad Solimannejad

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引用次数: 0

Abstract

This current study, utilizing DFT calculations, investigates the viability of employing a vacancy-defected B₃C₂N₃ monolayer as an anode material in LIBs. The study delves into the optimized configurations for lithium interaction with vacancy-defected B₃C₂N₃ monolayers (V_B, V_C, and V_N). These configurations exhibit the stability of lithium atoms at the center of the vacancy in the Li-V_B, Li-V_C, and Li-V_N structures, with corresponding adsorption energies of −4.45, −5.76, and −3.56 eV, respectively. The V_C structure demonstrates slightly higher stability in comparison to the V_B and V_N structures. The vacancy-defected B₃C₂N₃ monolayer (V_C) has specifically employed to enhance lithium adsorption and storage capabilities, with the potential to adsorb up to 19 Li atoms. Sequential loading of Li atoms onto the V_C configuration reveals that the V_C structure attains a maximum specific capacity of 1334 mAh/g. An examination of the density of states and band structure indicates that the V_C surface consistently exhibits strong metallic characteristics during the lithiation process. Ab initio molecular dynamics (AIMD) calculations have carried out to assess the thermal stability of the V_C-B₃C₂N₃ monolayer and the 19Li-V_C complex in the NVT ensemble. The outcomes of this study suggest that the vacancy-defected B₃C₂N₃ monolayer shows promise in Li atom storage for potential applications in LIBs.

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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.