Transmutation Engineering Makes a Large Class of Stable and Exfoliable A3BX2 Compounds with Exceptional High Magnetic Critical Temperatures and Exotic Electronic Properties

We establish a robust protocol for materials innovationbased onour proposed transmutation engineering strategy combined with combinatorialchemistry and hierarchical high-throughput screening to make a largeclass of layered 2D A(3)BX(2) materials. After severalrounds of efficient screening, 60 types of easily exfoliable and highlystable A(3)BX(2) monolayers have been obtained.Excitingly, four representative monolayers (ferromagnetic Fe3SiS2 and Fe3GeS2, antiferromagneticMn(3)PbTe(2) and Co3GeSe2)demonstrate quite high magnetic critical temperatures of 600 (T (C)), 630 (T (C)), 770(T (N)), and 510 K (T (N)), respectively. Through electronic fingerprint identification,the magnetic exchange mechanism is fundamentally unveiled at the atomiclevel in combination with a local chemical topology environment andcrystal/exchange field. Furthermore, two simple and effective unifieddescriptors are proposed to perfectly explain the origin of magneticstrain regulation. Some intriguing materials (featuring double Diraccones, node-loops, and ultrahigh Fermi velocities) are expected tobe used in high-speed and low-dissipation nanodevices. This materialfamily forms a dataset, which establishes a platform to discover andexplore unexpected physicochemcial properties and develop promisingapplications under different circumstances. The chemical trends ofdiverse properties for this class of materials are revealed, whichoffers guiding insights for the development of spintronics and nanoelectronicswith the target of exploiting both spin and charge degrees of freedomdirected functional materials design and screening.

Automated summary

We establish a robust protocol for materials innovation based on our proposed transmutation engineering strategy combined with combinatorial chemistry and hierarchical high-throughput screening. After several rounds of efficient screening, we obtained 60 types of easily exfoliable and highly stable A(3)BX(2) monolayers. Four representative monolayers demonstrate quite high magnetic critical temperatures, ranging from 510K to 770K. Through electronic fingerprint identification, the magnetic exchange mechanism is fundamentally unveiled at the atomic level.