Two-dimensional Mo(SCN)2: a novel MoS2-variant.
J Phys Condens Matter
; 29(8): 085702, 2017 Mar 01.
Article
en En
| MEDLINE
| ID: mdl-28060778
Transition metal dichalcogenides (TMDC) are currently among the most studied two-dimensional (2D) materials. Based on first-principles calculations we propose a new family of 2D materials which resemble TMDC's, but contain more complex chemical groups instead of elemental chalcogen atoms. In particular, we identify various stable 2D polymorphs of molybdenum di-thiocyanate, Mo(SCN)2, with structures akin to those of MoS2. The most stable Mo(SCN)2 polymorphs are semiconductors with small energy band gaps, whereas a higher-energy structure is metallic. Since the calculated formation energies of MoS2 and Mo(SCN)2 are comparable, the synthesis of the latter should be feasible.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Condens Matter
Asunto de la revista:
BIOFISICA
Año:
2017
Tipo del documento:
Article
País de afiliación:
Grecia
Pais de publicación:
Reino Unido