Two-Dimensional Transition Metal Boron Cluster Compounds (MBnenes) with Strain-Independent Room-Temperature Magnetism

Daoxiong Wu; Xingqi Han; Chunxia Wu; Yiming Song; Jing Li; Yangyang Wan; Xiaojun Wu; Xinlong Tian

doi:10.1021/acs.jpclett.3c02786

Two-Dimensional Transition Metal Boron Cluster Compounds (MB_nenes) with Strain-Independent Room-Temperature Magnetism

J Phys Chem Lett. 2024 Feb 1;15(4):1070-1078. doi: 10.1021/acs.jpclett.3c02786. Epub 2024 Jan 23.

Authors

Daoxiong Wu¹, Xingqi Han¹, Chunxia Wu¹, Yiming Song¹, Jing Li¹, Yangyang Wan², Xiaojun Wu³, Xinlong Tian¹

Affiliations

¹ School of Marine Science and Engineering, Hainan Provincial Key Lab of Fine Chemistry, School of Chemical Engineering and Technology, Hainan University, Haikou 570228, China.
² Institute for Advanced Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang, Jiangsu 212013, China.
³ Hefei National Research Center for Physical Sciences at the Microscale, Collaborative Innovation Center of Chemistry for Energy Materials, Chinese Academy of Sciences Key Laboratory of Materials for Energy Conversion, Chinese Academy of Sciences Center for Excellence in Nanoscience, and School of Chemistry and Materials Sciences, University of Science and Technology of China, Hefei, Anhui 230026, China.

PMID: 38261575
DOI: 10.1021/acs.jpclett.3c02786

Abstract

Two-dimensional (2D) metal borides (MBenes) with unique electronic structures and physicochemical properties hold great promise for various applications. Given the abundance of boron clusters, we proposed employing them as structural motifs to design 2D transition metal boron cluster compounds (MB_nenes), an extension of MBenes. Herein, we have designed three stable MB_nenes (M₄(B₁₂)₂, M = Mn, Fe, Co) based on B₁₂ clusters and investigated their electronic and magnetic properties using first-principles calculations. Mn₄(B₁₂)₂ and Co₄(B₁₂)₂ are semiconductors, while Fe₄(B₁₂)₂ exhibits metallic behavior. The unique structure in MB_nenes allows the coexistence of direct exchange interactions between adjacent metal atoms and indirect exchange interactions mediated by the clusters, endowing them with a Néel temperature (T_N) up to 772 K. Moreover, both Mn₄(B₁₂)₂ and Fe₄(B₁₂)₂ showcase strain-independent room-temperature magnetism, making them potential candidates for spintronics applications. The MB_nenes family provides a fresh avenue for the design of 2D materials featuring unique structures and excellent physicochemical properties.