Theory of optical and THz transitions in carbon nanotubes, graphene nanoribbons and flat nanoclusters

Abstract

This thesis is devoted to the optical properties of low-dimensional structures based on such two-dimensional materials as graphene, silicene and phosphorene. We investigate optical properties of a variety of quasi-one dimensional and quasi-zero-dimensional structures, which are promising for future optoelectronics. Primarily we focus on their low-energy optical properties and how these properties are influenced by the structures’ geometry, external fields, intrinsic strain and edge disorder. As a consequence of this endeavor, we find several interesting effects such as correlation between the optical properties of tubes and ribbons whose periodic and ‘hard wall’ boundary conditions are matched and a universal value of matrix element in narrow-gap tubes and ribbons characterizing probability of transitions across the band gap opened up by intrinsic strain originating from the tube’s surface curvature or ribbon’s edge relaxation. The analytical study of the gapped 2D Dirac materials such as silicene and germanene, which have some similarity to the aforementioned quasi-one-dimensional systems in terms of physical description, reveals a valley- and polarization-dependent selection rules. It was also found that absorption coefficient should change in gapped materials with increasing frequency and become a half of its value for gap edge transitions when the spectrum is linear. Our analysis of the electronic properties of flat clusters of silicene and phosphorene relates the emergence and the number of the peculiar edge states localized at zero energy, so-called zero-energy states, which are know to be of topological origin, to the cluster’s structural characteristics such as shape and size. This allows to predict the presence and the number of such states avoiding complicated topological arguments and provides a recipes for design of metallic and dielectric clusters. We show that zero-energy states are optically active and can be efficiently manipulated by external electric field. However, the edge disorder is important to take into account. We present a new fractal-based methodology to study the effects of the edge disorder which can be applied also to modeling of composite materials. These finding should be useful in design of optoelectronic devices such as tunable emitters and detectors in a wide region of electromagnetic spectrum ranging form the mid-infrared and THz to the optical frequencies.