Related papers: Electronic and optical and topological properties …
We perform first-principles calculations of electronic and dielectric properties of bismuthene functionalized with small ligands using first-principle calculations. We show that all functionalized structures have topological insulating (TI)…
We investigate the structure and electronic spectra properties of two-dimensional amorphous bismuthene structures and show that these systems are topological insulators. We employ realistic modeling of amorphous geometries together with…
Two-dimensional (2D) bismuth (Bi) layer, known as bismuthene, exhibits $Z2$ topological bulk states due to large spin-orbit coupling that inverts the bands. Using the tight-binding method, we calculate the band structure of buckled…
In this work we use first-principles density-functional theory (DFT) calculations combined with the maximally localized Wannier function tight binding Hamiltonian (MLWF-TB) and Bethe-Salpeter equation (BSE) formalism to investigate…
The topological properties of materials are, until now, associated with the features of their crystalline structure, although translational symmetry is not an explicit requirement of the topological phases. Recent studies of hopping models…
This paper reveals how electronic, magnetic structure and topological phase of 2D, single-layer structures of bismuth are modified by point defects. We first showed that free standing, single-layer, hexagonal structure of bismuth, named as…
A topological insulator possesses a bulk energy gap splitting the lowest empty band from the highest occupied electronic band. The electronic states at the surface (or edge in two dimensions), on the other hand, of a topological insulator…
The robustness of topological materials against disorder and defects is presumed but has not been demonstrated explicitly in realistic systems. In this work, we use state-of-the-art density functional theory and recursive nonequilibrium…
Bismuth nanoparticles are being investigated due to their reported photothermal and photocatalytic properties. In this study, we synthesised spherical bismuth nanoparticles (50-600 nm) and investigated their structural and optical…
We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF-TB) model to investigate the electronic and optical…
Two approaches (micro- and macro- investigations) are used to determine the dimension dependences of the optical parameters of the nanometer-scale layers of materials. It is shown that both an index of refraction and coefficient of…
Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons show interesting properties due to reduced dimensionality, quantum confinement, and edge states. Tang et…
In-situ transmission electron microscopy (TEM) has become an important technique to study dynamic processes at highest spatial resolution and one branch is the investigation of phenomena related with electrical currents. Here, we present…
Atom controlled sub-nanometer MoS$_2$ pores have been recently fabricated. Oxidative environments are of particular interest for MoS$_2$ applications in electronics, sensing and energy storage. In this work we carried out first-principles…
Recently synthesized Porous 12-Atom-Wide Armchair Graphene Nanoribbons Nano Lett. 2024, 24, 10718-10723 exhibit tunable properties through periodic porosity, enabling precise control over their electronic, optical, thermal, and mechanical…
The temperature dependence of the complex optical properties of the three-dimensional topological insulator Bi2Te2Se is reported for light polarized in the a-b planes at ambient pressure, as well as the effects of pressure at room…
We use density--functional theory to study the structure of two-dimensional defects inside a circular nematic nanocavity. The density, nematic order parameter, and director fields, as well as the defect core energy and core radius, are…
Systematic engineering of atomic-scale low-dimensional defects in two-dimensional nanomaterials is a promising way to modulate the electronic properties of these nanomaterials. Defects at interfaces such as grain boundaries and line defects…
Properties of engineering materials are generally influenced by defects such as point defects (vacancies, interstitials, substitutional defects), line defects (dislocations), planar defects (grain boundaries, free surfaces/nanostructures,…
Nanoporous materials are a promising platform for thermoelectrics in that they offer high thermal conductivity tunability while preserving good electrical properties, a crucial requirement for high- effciency thermal energy conversion.…