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The performed DFT study of the electronic structure of honeycomb Sb monolayer adsorbed on the Cu(111) surface has confirmed previous observations of significant role of tensile strain and related reduced buckling of adsorbed layer. The simulated STM pictures are perfectly consistent with those observed in experiment. We show that a significant band mixing with the substrate, which leads to an absence of occupied surface states at M point, questions applicability of the method of determination of the topological invariant Z 2 by means of estimates of the products of the parity eigenvalues. Hence, since the adsorption interaction with a metal surface is rather strong, the transformations of the bands of free honeycomb Sb layers with increasing lattice constants, which was recently suggested to cause the transition to the topological insulator state for certain range of the tensile strain, do not directly correspond to the changes which occur for adsorbed layers. • The electronic structure of Sb monolayers on Cu(111) is calculated with DFT. • A strong band mixing with the substrate leads to an absence of occupied surface states at M. • Strong interaction with substrate makes the products of the parity eigenvalues indefinite. • Interaction with the substrate precludes determination of the topological invariant Z2. [ABSTRACT FROM AUTHOR]

Simple monatomic amorphous 2D models with Honeycomb structure are obtained from 2D simple monatomic liquids with Honeycomb interaction potential (Rechtsman et al., Phys. Rev. Lett. 95, 228301 (2005)) via molecular dynamics (MD) simulations. Models are observed by cooling from the melt at various cooling rates. Temperature dependence of thermodynamic and structural properties including total energy, mean ring size, mean coordination number is studied in order to show evolution of structure and thermodynamics upon cooling from the melt. Structural properties of the amorphous Honeycomb structures are studied via radial distribution function (RDF), coordination number and ring distributions together with 2D visualization of the atomic configurations. Amorphous Honeycomb structures contain a large amount of structural defects including new ones which have not been previously reported yet. Cooling rate dependence of structural properties of the obtained amorphous Honeycomb structures is analyzed. Although amorphous graphene has been proposed theoretically and/or recently obtained by the experiments, our understanding of structural properties of the system is still poor. Therefore, our simulations highlight the situation and give deeper understanding of structure and thermodynamics of the glassy state of this novel 2D material. [ABSTRACT FROM AUTHOR]

Abstract: Mechanical strain induced tunability in two-dimensional (2D) honeycomb structures of MoX2 (X=S, Se, Te) with a focus on dielectric properties have been investigated in the framework of density functional theory. Mechanical strains reduce the band gap of considered semiconductors by causing a direct-to-indirect band gap transitions and finally rendering them into metal at critical value depending on the types of applied strain. The ultimate tensile strength estimated for MoS2, MoSe2 and MoTe2 monolayers is , and respectively. Band-gap deformation potentials have been found to posses strong dependence on the types of applied strain. Small tensile strains increases the exciton binding energies which can have importance in the applications of optoelectronics. Dielectric properties too get influenced by the type of applied strain as well as the type of material. Imaginary part of dielectric function ( ) shows redshift in the structure peak energy on the application of strains with significant dependence on the types of applied strain. Static dielectric constant ( ) has been found to increase with the increase of tensile strains (both uniaxial and biaxial) and asymmetric biaxial strain. On the other hand, decreases for smaller magnitude of compression strains and show increase at higher magnitude. The change in the magnitude of particularly for compression strains remain material specific. [Copyright &y& Elsevier]