Negative Poisson's ratio of sulfides dominated by strong intralayer electron repulsion.
Phys Chem Chem Phys
; 26(31): 20852-20863, 2024 Aug 07.
Article
en En
| MEDLINE
| ID: mdl-39044551
ABSTRACT
Geometrical variations in a particular structure or other mechanical factors are often cited as the cause of a negative Poisson's ratio (NPR). These factors are independent of the electronic properties of the materials. This work investigates a class of two-dimensional (2D) sulfides with the chemical formula MX2 (M = Ti, Cr, Mn, Fe, Co, X = S) using first-principles calculations. Among them, monolayered TiS2, CrS2, and MnS2 were found to exhibit a structure-independent NPR. The strong strain response of intra-layer interactions is responsible for this unique phenomenon. This can be traced to the lone pair of electrons of the S atoms and the weak electronegativity of the central atoms in multi-orbital hybridization. Our study provides valuable insights and useful guidelines for designing innovative NPR materials.
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1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Asunto de la revista:
BIOFISICA
/
QUIMICA
Año:
2024
Tipo del documento:
Article
Pais de publicación:
Reino Unido