Two-dimensional Mo(SCN)2: a novel MoS2-variant. (6th January 2017)

• Record Type: Journal Article
• Authors: Kaltsas, Dimitrios; Tsetseris, Leonidas
• Is Part Of: Journal of physics. Volume 29:Number 8(2017)
• Publication Date: 2017-01-06
• Subjects: ab initio -- dichalcogenides -- polymorphs -- molybdenum disulfide; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/aa5211
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: 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.