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 o...
Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
KeAi Communications Co. Ltd.
2025-06-01
|
| Series: | Advanced Powder Materials |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2772834X25000338 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850259317314289664 |
|---|---|
| author | Xiaodong Lv Ting Han Rong Liu Fengyu Li Jian Gong Zhongfang Chen |
| author_facet | Xiaodong Lv Ting Han Rong Liu Fengyu Li Jian Gong Zhongfang Chen |
| author_sort | Xiaodong Lv |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-63aef647460f438f9d23fbfaa7dc2b3b |
| institution | OA Journals |
| issn | 2772-834X |
| language | English |
| publishDate | 2025-06-01 |
| publisher | KeAi Communications Co. Ltd. |
| record_format | Article |
| series | Advanced Powder Materials |
| spelling | doaj-art-63aef647460f438f9d23fbfaa7dc2b3b2025-08-20T01:55:52ZengKeAi Communications Co. Ltd.Advanced Powder Materials2772-834X2025-06-014310029710.1016/j.apmate.2025.100297High-throughput theoretical exploration of multifunctional planar MBenes: Magnetism, topology, superconductivity, and anode applicationsXiaodong Lv0Ting Han1Rong Liu2Fengyu Li3Jian Gong4Zhongfang Chen5Inner Mongolia Key Laboratory for Physics and Chemistry of Functional Materials, College of Physics and Electronic Information, Inner Mongolia Normal University, Hohhot 010022, ChinaResearch Center for Quantum Physics and Technologies, Key Laboratory of Semiconductor Photovoltaic Technology and Energy Materials at Universities of Inner Mongolia Autonomous Region, School of Physical Science and Technology, Inner Mongolia University, Hohhot 010021, China; School of Statistics and Mathematics, Inner Mongolia University of Finance and Economics, Hohhot 010070, ChinaResearch Center for Quantum Physics and Technologies, Key Laboratory of Semiconductor Photovoltaic Technology and Energy Materials at Universities of Inner Mongolia Autonomous Region, School of Physical Science and Technology, Inner Mongolia University, Hohhot 010021, ChinaResearch Center for Quantum Physics and Technologies, Key Laboratory of Semiconductor Photovoltaic Technology and Energy Materials at Universities of Inner Mongolia Autonomous Region, School of Physical Science and Technology, Inner Mongolia University, Hohhot 010021, China; Corresponding author.Inner Mongolia Key Laboratory for Physics and Chemistry of Functional Materials, College of Physics and Electronic Information, Inner Mongolia Normal University, Hohhot 010022, China; Ordos Institute of Technology, Ordos 017000, China; Corresponding author.Department of Chemistry, University of Puerto Rico, Rio Piedras Campus, San Juan, PR, 00931, USA; Corresponding author.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.http://www.sciencedirect.com/science/article/pii/S2772834X25000338MBenesPlanar pentacoordinate boronStabilityFerromagneticTopological superconductingAnode materials |
| spellingShingle | Xiaodong Lv Ting Han Rong Liu Fengyu Li Jian Gong Zhongfang Chen High-throughput theoretical exploration of multifunctional planar MBenes: Magnetism, topology, superconductivity, and anode applications Advanced Powder Materials MBenes Planar pentacoordinate boron Stability Ferromagnetic Topological superconducting Anode materials |
| title | High-throughput theoretical exploration of multifunctional planar MBenes: Magnetism, topology, superconductivity, and anode applications |
| title_full | High-throughput theoretical exploration of multifunctional planar MBenes: Magnetism, topology, superconductivity, and anode applications |
| title_fullStr | High-throughput theoretical exploration of multifunctional planar MBenes: Magnetism, topology, superconductivity, and anode applications |
| title_full_unstemmed | High-throughput theoretical exploration of multifunctional planar MBenes: Magnetism, topology, superconductivity, and anode applications |
| title_short | High-throughput theoretical exploration of multifunctional planar MBenes: Magnetism, topology, superconductivity, and anode applications |
| title_sort | high throughput theoretical exploration of multifunctional planar mbenes magnetism topology superconductivity and anode applications |
| topic | MBenes Planar pentacoordinate boron Stability Ferromagnetic Topological superconducting Anode materials |
| url | http://www.sciencedirect.com/science/article/pii/S2772834X25000338 |
| work_keys_str_mv | AT xiaodonglv highthroughputtheoreticalexplorationofmultifunctionalplanarmbenesmagnetismtopologysuperconductivityandanodeapplications AT tinghan highthroughputtheoreticalexplorationofmultifunctionalplanarmbenesmagnetismtopologysuperconductivityandanodeapplications AT rongliu highthroughputtheoreticalexplorationofmultifunctionalplanarmbenesmagnetismtopologysuperconductivityandanodeapplications AT fengyuli highthroughputtheoreticalexplorationofmultifunctionalplanarmbenesmagnetismtopologysuperconductivityandanodeapplications AT jiangong highthroughputtheoreticalexplorationofmultifunctionalplanarmbenesmagnetismtopologysuperconductivityandanodeapplications AT zhongfangchen highthroughputtheoreticalexplorationofmultifunctionalplanarmbenesmagnetismtopologysuperconductivityandanodeapplications |