多功能平面MBenes的高通量理论探索:磁性、拓扑、超导性和阳极应用

Xiaodong Lv , Ting Han , Rong Liu , Fengyu Li , Jian Gong , Zhongfang Chen
{"title":"多功能平面MBenes的高通量理论探索:磁性、拓扑、超导性和阳极应用","authors":"Xiaodong Lv ,&nbsp;Ting Han ,&nbsp;Rong Liu ,&nbsp;Fengyu Li ,&nbsp;Jian Gong ,&nbsp;Zhongfang Chen","doi":"10.1016/j.apmate.2025.100297","DOIUrl":null,"url":null,"abstract":"<div><div>Pursuing new two-dimensional (2D) materials has been a hot topic in materials science, driven by their potential for diverse applications. Recent research has unveiled stable planar hypercoordinate motifs with unconventional geometric arrangements and bonding patterns that facilitate the synthesis of new 2D materials with diverse applications. Among these, yet the design of 2D transition metal systems featuring planar pentacoordinate boron (ppB) is particularly intriguing. Here we address this gap by proposing a novel family of transition metal boride monolayers (MBenes) composed of ppB and heptacoordinate M motifs. The novelty of our MBenes stems from their distinct atomic arrangements and bonding configurations, setting them apart from traditional 2D materials. High-throughput calculations identified 10 stable MBenes (with the stoichiometry of MB, M ​= ​Cr, Fe, Co, Ni, Cu, Mo, Pd, Ag, Pt, Au) with exceptional thermodynamic, dynamic, thermal, and mechanical stabilities attributed to strong B−B covalent bonds and M−B ionic interactions. Notably, five of these MBenes (M ​= ​Ni, Pd, Pt, Ag, Au) hold high promise as topological superconducting materials with superconducting transition temperatures of 2.4–5.2 ​K. This discovery not only enriches the family of topological superconducting materials but also opens new avenues for quantum device development. Meanwhile, FeB monolayer exhibits robust ferromagnetic properties with a high Curie temperature of ∼750 ​K, which is particularly significant for spintronics applications. In addition, NiB and CuB MBenes demonstrate extremely low sodium diffusion barriers (about 30 and 90 ​meV) and high sodium storage capacities (788 and 734 mAh g<sup>−1</sup>, respectively), making them promising anode materials for sodium-ion batteries (SIBs). This study expands the selection of electrode materials for SIBs and mitigates some existing limitations in battery technology. Overall, these findings underscore the multifunctional potential of MBenes, positioning them as transformative materials for quantum computing, spintronics, and energy storage applications.</div></div>","PeriodicalId":7283,"journal":{"name":"Advanced Powder Materials","volume":"4 3","pages":"Article 100297"},"PeriodicalIF":0.0000,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"High-throughput theoretical exploration of multifunctional planar MBenes: Magnetism, topology, superconductivity, and anode applications\",\"authors\":\"Xiaodong Lv ,&nbsp;Ting Han ,&nbsp;Rong Liu ,&nbsp;Fengyu Li ,&nbsp;Jian Gong ,&nbsp;Zhongfang Chen\",\"doi\":\"10.1016/j.apmate.2025.100297\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Pursuing new two-dimensional (2D) materials has been a hot topic in materials science, driven by their potential for diverse applications. Recent research has unveiled stable planar hypercoordinate motifs with unconventional geometric arrangements and bonding patterns that facilitate the synthesis of new 2D materials with diverse applications. Among these, yet the design of 2D transition metal systems featuring planar pentacoordinate boron (ppB) is particularly intriguing. Here we address this gap by proposing a novel family of transition metal boride monolayers (MBenes) composed of ppB and heptacoordinate M motifs. The novelty of our MBenes stems from their distinct atomic arrangements and bonding configurations, setting them apart from traditional 2D materials. High-throughput calculations identified 10 stable MBenes (with the stoichiometry of MB, M ​= ​Cr, Fe, Co, Ni, Cu, Mo, Pd, Ag, Pt, Au) with exceptional thermodynamic, dynamic, thermal, and mechanical stabilities attributed to strong B−B covalent bonds and M−B ionic interactions. Notably, five of these MBenes (M ​= ​Ni, Pd, Pt, Ag, Au) hold high promise as topological superconducting materials with superconducting transition temperatures of 2.4–5.2 ​K. This discovery not only enriches the family of topological superconducting materials but also opens new avenues for quantum device development. Meanwhile, FeB monolayer exhibits robust ferromagnetic properties with a high Curie temperature of ∼750 ​K, which is particularly significant for spintronics applications. In addition, NiB and CuB MBenes demonstrate extremely low sodium diffusion barriers (about 30 and 90 ​meV) and high sodium storage capacities (788 and 734 mAh g<sup>−1</sup>, respectively), making them promising anode materials for sodium-ion batteries (SIBs). This study expands the selection of electrode materials for SIBs and mitigates some existing limitations in battery technology. Overall, these findings underscore the multifunctional potential of MBenes, positioning them as transformative materials for quantum computing, spintronics, and energy storage applications.</div></div>\",\"PeriodicalId\":7283,\"journal\":{\"name\":\"Advanced Powder Materials\",\"volume\":\"4 3\",\"pages\":\"Article 100297\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2025-04-17\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Advanced Powder Materials\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2772834X25000338\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Advanced Powder Materials","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2772834X25000338","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0

摘要

由于新型二维(2D)材料具有广泛的应用潜力,研究新型二维(2D)材料一直是材料科学领域的热门话题。最近的研究揭示了稳定的平面超坐标基元,具有非常规的几何排列和键合模式,有助于合成具有多种应用的新型二维材料。其中,以平面五坐标硼(ppB)为特征的二维过渡金属体系的设计尤其引人注目。在这里,我们通过提出一种由ppB和七坐标M基序组成的新型过渡金属硼化物单层(MBenes)来解决这一空白。我们的MBenes的新颖性源于它们独特的原子排列和键构型,使它们与传统的2D材料区别开来。高通量计算确定了10种稳定的MBenes(化学计量为MB, M = Cr, Fe, Co, Ni, Cu, Mo, Pd, Ag, Pt, Au),由于强B - B共价键和M - B离子相互作用,具有优异的热力学,动力学,热学和机械稳定性。值得注意的是,其中五种MBenes (M = Ni, Pd, Pt, Ag, Au)作为拓扑超导材料具有很高的前景,超导转变温度为2.4-5.2 K。这一发现不仅丰富了拓扑超导材料家族,而且为量子器件的发展开辟了新的途径。同时,单层FeB具有强大的铁磁性,居里温度高达~ 750 K,这对于自旋电子学应用尤为重要。此外,NiB和CuB MBenes具有极低的钠扩散势垒(约30和90 meV)和高钠存储容量(分别为788和734 mAh g - 1),使其成为钠离子电池(sib)极有前景的负极材料。这项研究扩大了sib电极材料的选择,减轻了电池技术的一些现有限制。总的来说,这些发现强调了MBenes的多功能潜力,将它们定位为量子计算、自旋电子学和能量存储应用的变革性材料。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

High-throughput theoretical exploration of multifunctional planar MBenes: Magnetism, topology, superconductivity, and anode applications

High-throughput theoretical exploration of multifunctional planar MBenes: Magnetism, topology, superconductivity, and anode applications
Pursuing new two-dimensional (2D) materials has been a hot topic in materials science, driven by their potential for diverse applications. Recent research has unveiled stable planar hypercoordinate motifs with unconventional geometric arrangements and bonding patterns that facilitate the synthesis of new 2D materials with diverse applications. Among these, yet the design of 2D transition metal systems featuring planar pentacoordinate boron (ppB) is particularly intriguing. Here we address this gap by proposing a novel family of transition metal boride monolayers (MBenes) composed of ppB and heptacoordinate M motifs. The novelty of our MBenes stems from their distinct atomic arrangements and bonding configurations, setting them apart from traditional 2D materials. High-throughput calculations identified 10 stable MBenes (with the stoichiometry of MB, M ​= ​Cr, Fe, Co, Ni, Cu, Mo, Pd, Ag, Pt, Au) with exceptional thermodynamic, dynamic, thermal, and mechanical stabilities attributed to strong B−B covalent bonds and M−B ionic interactions. Notably, five of these MBenes (M ​= ​Ni, Pd, Pt, Ag, Au) hold high promise as topological superconducting materials with superconducting transition temperatures of 2.4–5.2 ​K. This discovery not only enriches the family of topological superconducting materials but also opens new avenues for quantum device development. Meanwhile, FeB monolayer exhibits robust ferromagnetic properties with a high Curie temperature of ∼750 ​K, which is particularly significant for spintronics applications. In addition, NiB and CuB MBenes demonstrate extremely low sodium diffusion barriers (about 30 and 90 ​meV) and high sodium storage capacities (788 and 734 mAh g−1, respectively), making them promising anode materials for sodium-ion batteries (SIBs). This study expands the selection of electrode materials for SIBs and mitigates some existing limitations in battery technology. Overall, these findings underscore the multifunctional potential of MBenes, positioning them as transformative materials for quantum computing, spintronics, and energy storage applications.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
CiteScore
33.30
自引率
0.00%
发文量
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信