Δημοσιεύσεις

Project Acronym: Q2D-2
Title: Density-functional theory studies on two-dimensional (2D), quasi-2D, and layered materials
Affiliation: national technical university of athens
Pi: Tsetseris Leonidas
Research Field: chemical sciences and materials

Two-dimensional Mo(SCN) 2 : a novel MoS 2 -variant
by Dimitrios Kaltsas and Leonidas Tsetseris
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 MoS 2 . 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 MoS 2 and Mo(SCN) 2 are comparable, the synthesis of the latter should be feasible.
Reference:
Two-dimensional Mo(SCN) 2 : a novel MoS 2 -variant (Dimitrios Kaltsas and Leonidas Tsetseris), In Journal of Physics: Condensed Matter, volume 29, 2017.
Bibtex Entry:
@article{0953-8984-29-8-085702,
 author = {Dimitrios Kaltsas and Leonidas Tsetseris},
 title = {Two-dimensional Mo(SCN) 2 : a novel MoS 2 -variant},
 journal = {Journal of Physics: Condensed Matter},
 volume = {29},
 number = {8},
 pages = {085702},
 url = {http://stacks.iop.org/0953-8984/29/i=8/a=085702},
 doi = {10.1088/1361-648X/aa5211},
 year = {2017},
 bibyear = {2017},
 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 MoS 2 . 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 MoS 2 and Mo(SCN) 2 are comparable, the synthesis of the latter should be feasible.},
}