Ab Initio Investigation of Atomistic Insights into the Nanoflake Formation of Transition-Metal Dichalcogenides: The Examples of MoS2, MoSe2, and MoTe2

• DOI: 10.1021/acs.jpcc.8b07127
• Publication Date: 2018-11-02T19:56:31Z
• Authors: Naidel A. M. S. C...; Rafael Besse; Augusto C. H. Da ...; Diego Guedes-Sobr...; Matheus P. Lima; Juarez L. F. Da S...
• Keywords: Tetrahedron

An atom-level understanding of the evolution physical and chemical properties transition-metal dichalcogenide (TMD) nanoflakes is a key step to improve our knowledge two-dimensional (2D) TMD materials, which can help in designing new 2D materials. Here, we report density functional theory (DFT) study structural, energetic, electronic (MoQ2)n nanoflakes, where Q = S, Se, Te n 1–16. All optimized DFT configurations for each system (10n) were generated by an in-house implementation tree-growth scheme combined with modified Euclidean similarity distance algorithm, reduces large set (10n million) 10n trial structures. We found that energetic favored change between two sorts clusters: frameworks elongated one dimension tetrahedral square pyramidal coordination Mo atoms, followed tetrahedral, pyramidal, distorted octahedral environments atoms. Both structure types maintain same Q-terminated edge configuration, crucial factor increased stability those relation stoichiometric 2H monolayer cuts. The structural lowest energy evolve smoothly as function nanoflake sizes. more intense effects charge transfer edges are important stabilization nanoflakes. smaller larger radius leads increase n, stabilizes namely, 6, 8, 9 MoS2, MoSe2, MoTe2, respectively.