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Artigo em Inglês | MEDLINE | ID: mdl-32756023


The combination of two-dimensional crystals through the formation of van der Waals bilayers, trilayers, and heterostructures has been considered a promising route to design new materials due to the possibility of tuning their properties through the control of the number of layers, alloying pressure, strain, and other tuning mechanisms. Here, we report a density functional theory study on the interlayer phonon coupling and electronic structure of the trilayer h-BN/SnTe/h-BN, and the effects of pressure on the encapsulation of this trilayer system. Our findings demonstrated the establishment of a type I junction in the system, with a trivial bandgap of 0.55eV, which is 10% lower than the free-standing SnTe one. The almost inert h-BN capping layers allow a topological phase transition at a pressure of 13.5GPa, in which the system evolves from a trivial insulator to a topological insulator. In addition, with further increase of the pressure up to 35GPa, the non-trivial energy bandgap increases up to 0.3eV. This behavior is especially relevant to allow experimental access to topological properties of materials, since large non-trivial energy bandgaps are required.

Phys Chem Chem Phys ; 21(41): 23076-23084, 2019 Oct 24.
Artigo em Inglês | MEDLINE | ID: mdl-31595273


An improved atomistic understanding of the W-based two-dimensional transition-metal dichalcogenides (2D TMDs) is crucial for technological applications of 2D materials, since the presence of tungsten endows these materials with distinctive properties. However, our atomistic knowledge on the evolution of the structural, electronic, and energetic properties and on the nanoflake stability of such materials is not properly addressed hitherto. Thus, we present a density functional theory (DFT) study of stoichiometric (WQ2)n nanoflakes, with Q = S, Se, Te, and n = 1,…,16, 36, 66, and 105. We obtained the configurations with n = 1,…,16 through the tree growth algorithm whereas the nanoflakes with n = 36, 66, and 105 were generated from fragments of 2D TMDs with an abundant diversity of shapes and edge configurations. We found that all the most stable nanoflakes present the same Q-terminated edge configuration. Furthermore, in isomers with n = 1,…,16 sizes, nanoflakes with triangular shapes and their derivatives, such as the rhombus geometry, define magic numbers, whereas for n > 16, triangular shapes were also found for the most stable structures, because they preserve the edge configuration. A strong modulation of the Hirshfeld charges, depending on chalcogen species and core or edge position, is also observed. The modulation of the Hirshfeld charge due to the nature of the W metal atoms makes the energetic 1D → 1T' transition of (WQ2)n differ in nanoflake size in relation to (MoQ2)n nanoflakes. Our analysis shows the interplay between edge configuration, coordination environment, and shape that determines the stability of nanoflakes, and allows us to describe design principles for stable 1T' stoichiometric nanoflakes of various sizes.

J Phys Condens Matter ; 29(3): 035402, 2017 Jan 25.
Artigo em Inglês | MEDLINE | ID: mdl-27849630


There is a great interest to design two-dimensional (2D) chalcogenide materials, however, our atomistic understanding of the major physical parameters that drive the formation of 2D or three-dimensional (3D) chalcogenides is far from satisfactory, in particular, for complex quaternary systems. To address this problem, we selected a set of quaternary 2D and 3D chalcogenide compounds, namely, [Formula: see text] (A = Li, K, Cs; Q = S, Se, Te), which were investigated by density functional theory calculations within van der Waals (vdW) corrections. Employing experimental crystal structures and well designed crystal modifications, we found that the average atomic radius of the alkali-metal, A, and chalcogen, Q, species play a crucial role in the stability of the 2D structures. For example, the 2D structures are energetically favored for smaller [Formula: see text] and larger [Formula: see text] average atomic radius, while 3D structures are favored at intermediate average atomic radius. Those results are explained in terms of strain minimization and Coulomb repulsion of the anionic species in the structure framework. Furthermore, the equilibrium lattice parameters are in excellent agreement with experimental results. Thus, the present insights can help in the design of stable quartenary 2D chalcogenide compounds.