Two-dimensional(2D)non-van der Waals(non-vdW)materials has garnered significant attention in recent years,driven by the remarkable properties inherent in their parent bulk.However,a comprehensive high-throughput exfol...Two-dimensional(2D)non-van der Waals(non-vdW)materials has garnered significant attention in recent years,driven by the remarkable properties inherent in their parent bulk.However,a comprehensive high-throughput exfoliation strategy for non-vdWmaterials remains unestablished.In this study,we propose a bond density and binding strength criterion to identify exfoliable crystallographic planes in ABO3 compounds,realizing massive exfoliation of ABO3 monolayers with exfoliation energies as low as 0.049 eV=A^(2).We screened 35 stable ABO3 monolayers,which not only harbor diverse multiferroic orders,but also possess intriguing physical properties,such as high Néel/Curie temperature,giant spin splitting(0.606 eV),and wide band gaps(0−3.758 eV).The candidates demonstrate tunable band ordering,transition from semiconductor to spin-polarized metal,and switching between antiferromagnetic/ferromagnetic states,with low barrier energy(9.1 meV/atom).Our study builds an approach for the design and discovery of 2D non-vdW monolayers from crystallogrphic planes,offering versatile phase-controlled electronic and spin capabilities and providing new insights into phase manipulation in 2D spintronic devices.展开更多
基金supported by National Natural Science Foundation of China(Grant No.12574067,61827815)Guangdong Basic and Applied Basic Research Foundation(Grant No.2023A1515030086)+1 种基金Shenzhen Science and Technology Innovation Commission(Grant No.JCYJ20250529085144002,JCYJ20220531102601004,KOTD20180412181422399)Shenzhen University 2035 Program for Excellent Research(Grant No.2023C010).
文摘Two-dimensional(2D)non-van der Waals(non-vdW)materials has garnered significant attention in recent years,driven by the remarkable properties inherent in their parent bulk.However,a comprehensive high-throughput exfoliation strategy for non-vdWmaterials remains unestablished.In this study,we propose a bond density and binding strength criterion to identify exfoliable crystallographic planes in ABO3 compounds,realizing massive exfoliation of ABO3 monolayers with exfoliation energies as low as 0.049 eV=A^(2).We screened 35 stable ABO3 monolayers,which not only harbor diverse multiferroic orders,but also possess intriguing physical properties,such as high Néel/Curie temperature,giant spin splitting(0.606 eV),and wide band gaps(0−3.758 eV).The candidates demonstrate tunable band ordering,transition from semiconductor to spin-polarized metal,and switching between antiferromagnetic/ferromagnetic states,with low barrier energy(9.1 meV/atom).Our study builds an approach for the design and discovery of 2D non-vdW monolayers from crystallogrphic planes,offering versatile phase-controlled electronic and spin capabilities and providing new insights into phase manipulation in 2D spintronic devices.
