Effect of transition metal substitution doping on the structure and magnetic properties of biphenylene

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2024-11-22 DOI:10.1039/d4cp03722g

Jinfeng Luan, Jiangwen Li, Yuanyuan Sun, Jie Wei, Mingzhen Wei, Yongchun Wang, Ketao Yin, Hongyang Zhu, Hongzhe Pan

{"title":"Effect of transition metal substitution doping on the structure and magnetic properties of biphenylene","authors":"Jinfeng Luan, Jiangwen Li, Yuanyuan Sun, Jie Wei, Mingzhen Wei, Yongchun Wang, Ketao Yin, Hongyang Zhu, Hongzhe Pan","doi":"10.1039/d4cp03722g","DOIUrl":null,"url":null,"abstract":"This study employed first-principles calculations to comprehensively explore the structural, electronic, and magnetic properties of transition metal-doped biphenylene networks (BPN). Initially, we optimized the most stable structures of biphenylene doped with various transition metals (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) and analyzed their binding energies and electronic structures in detail. The results indicate that the introduction of transition metals induces varying degrees of spin polarization. Specifically, Cr-doped BPN exhibits 100% spin polarization at the Fermi level, exhibiting half-metallicity properties. In contrast, V-doped, Mn-doped and Co-doped BPN shows incomplete spin polarization, and exhibit antiferromagnetic like properties on the C atom. Furthermore, an analysis of the energy differences between spin states and non-spin states confirmed the stability of spin states over non-spin states, providing theoretical support for the application of BPN as a new type of magnetic material. In summary, through transition metal doping, BPN exhibits promising applications, particularly in the fields of magnetic storage and magnetic sensors, highlighting significant potential.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"12 1","pages":""},"PeriodicalIF":2.9000,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4cp03722g","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

This study employed first-principles calculations to comprehensively explore the structural, electronic, and magnetic properties of transition metal-doped biphenylene networks (BPN). Initially, we optimized the most stable structures of biphenylene doped with various transition metals (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) and analyzed their binding energies and electronic structures in detail. The results indicate that the introduction of transition metals induces varying degrees of spin polarization. Specifically, Cr-doped BPN exhibits 100% spin polarization at the Fermi level, exhibiting half-metallicity properties. In contrast, V-doped, Mn-doped and Co-doped BPN shows incomplete spin polarization, and exhibit antiferromagnetic like properties on the C atom. Furthermore, an analysis of the energy differences between spin states and non-spin states confirmed the stability of spin states over non-spin states, providing theoretical support for the application of BPN as a new type of magnetic material. In summary, through transition metal doping, BPN exhibits promising applications, particularly in the fields of magnetic storage and magnetic sensors, highlighting significant potential.

查看原文本刊更多论文

过渡金属取代掺杂对联苯结构和磁性能的影响

本研究采用第一性原理计算全面探索了掺杂过渡金属的联苯网络（BPN）的结构、电子和磁性能。首先，我们优化了掺杂各种过渡金属（Sc、Ti、V、Cr、Mn、Fe、Co、Ni、Cu、Zn）的联苯的最稳定结构，并详细分析了它们的结合能和电子结构。结果表明，过渡金属的引入会引起不同程度的自旋极化。具体来说，掺杂铬的 BPN 在费米级表现出 100% 的自旋极化，具有半金属性特性。相反，掺 V、掺 Mn 和掺 Co 的 BPN 则表现出不完全的自旋极化，并在 C 原子上表现出类似反铁磁的特性。此外，对自旋态与非自旋态之间能量差异的分析证实，自旋态比非自旋态稳定，这为 BPN 作为新型磁性材料的应用提供了理论支持。总之，通过过渡金属掺杂，BPN 展现出了良好的应用前景，尤其是在磁存储和磁传感器领域，彰显出巨大的潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.