| Abstract Scope |
As the quest for versatile and multifunctional 2D materials has expanded, layered monochalcogenides have gathered significant attention due to their attractive (opto)electronic, thermoelectric, and topological properties. These quasi-2D (q2D) materials are also valuable precursors for high-quality 2D materials, thus enlarging the range of materials’ properties and associated functionalities for novel applications. Using density functional theory calculations, we report on the stability of vdW-layered phases of group-IV AX monochalcogenides (where A and X belong, respectively to
the sets {C, Si, Ge, Sn, Pb} and {S, Se, Te}) in six potential structural types, some of which not heretofore synthesized. We report phonon
spectrum calculations and evaluate their thermodynamic stability using the formation enthalpy. We suggest that some of the new materials reported here would be synthesizable in current laboratory conditions. Our results, which were recently published in JVSTA, should thus provide guidance for future experimental synthesis and characterization
studies. |