Polaronic signatures and spectral properties of graphene antidot lattices

We explore the consequences of electron-phonon (e-ph) coupling in graphene antidot lattices (graphene nanomeshes), i.e., triangular superlattices of circular holes (antidots) in a graphene sheet. They display a direct band gap whose magnitude can be controlled via the antidot size and density. The relevant coupling mechanism in these semiconducting counterparts of graphene is the modulation of the nearest-neighbor electronic hopping integrals due to lattice distortions (Peierls-type e-ph coupling). We compute the full momentum dependence of the e-ph vertex functions for a number of representative antidot lattices. Based on the latter, we discuss the origins of the previously found large conduction-band quasiparticle spectral weight due to e-ph coupling. In addition, we study the nonzero-momentum quasiparticle properties with the aid of the self-consistent Born approximation, yielding results that can be compared with future angle-resolved photoemission spectroscopy measurements. Our principal finding is a significant e-ph mass enhancement, an indication of polaronic behavior. This can be ascribed to the peculiar momentum dependence of the e-ph interaction in these narrow-band systems, which favors small phonon momentum scattering. We also discuss implications of our study for recently fabricated large-period graphene antidot lattices.Comment: published versio

Electronic structure of disordered conjugated polymers: Polythiophenes

Electronic structure of disordered semiconducting conjugated polymers was studied. Atomic structure was found from a classical molecular dynamics simulation and the charge patching method was used to calculate the electronic structure with the accuracy similar to the one of density functional theory in local density approximation. The total density of states, the local density of states at different points in the system and the wavefunctions of several states around the gap were calculated in the case of poly(3-hexylthiophene) (P3HT) and polythiophene (PT) systems to gain insight into the origin of disorder in the system, the degree of carrier localization and the role of chain interactions. The results indicated that disorder in the electronic structure of alkyl substituted polythiophenes comes from disorder in the conformation of individualchains, while in the case of polythiophene there is an additional contribution due to disorder in the electronic coupling between the chains. Each of the first several wavefunctions in the conduction and valence band of P3HT is localized over several rings of a single chain. It was shown that the localization can be caused in principle both by ring torsions and chain bending, however the effect of ring torsions is much stronger. PT wavefunctions are more complicated due to larger interchain electronic coupling and are not necessarily localized on a single chain

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Physics of intraband quantum dot optoelectronic devices

In last two decades, semiconductor nanostructures, such as quantum wells, wires and dots, have been recognised as sources and detectors of radiation in the mid- and far-infrared region of the spectrum. Much of a success has been obtained with quantum well based intraband devices, such as quantum cascade lasers and quantum well infrared photodetectors. However due to longer carrier lifetimes in quantum dots, it is expected that optoelectronic devices based on intraband transitions in self-assembled quantum dots would have superior performance to their quantum well counterparts. In order to fully exploit this prospect, appropriate theoretical models describing electronic, optical and transport properties of the active region of these devices need to be developed, which was the subject of this thesis. It was shown how symmetry of the dot shape can be exploited to efficiently calculate the energy levels within the framework of the multiband envelope function method. The implementation of the method in the plane wave representation of the Hamiltonian eigenvalue problem and the results of its application to square based pyramidal InAs/GaAs quantum dots and hexagonal III-nitride quantum dots were given. A semiclassical model of intraband carrier dynamics in quantum dots was then developed and applied to design an optically pumped long wavelength mid-infrared laser based on intersublevel transitions in InAs/GaAs quantum dots. Two orders of magnitude lower pumping flux was predicted than in similar quantum well based devices. Next, simulations of the optical absorption spectrum in the existing quantum dot infrared photodetector structures were performed. A special emphasis was put into quantum dots-in-a-well structures and explanation of the effect of well width on the detection wavelength. A theory of transport in quantum dot infrared photodetectors starting from the energy levels and wavefunctions obtained by solving the envelope Hamiltonian, yielding as output the device characteristics such as dark current and responsivity, was then developed. The comparison with experimental data available in the literature was made, yielding a good agreement. Finally, the theory of electron transport through arrays of closely stacked quantum dots, where coherent and polaronic effects become important, therefore requiring the treatment within the formalism of the nonequilibrium Green's functions, rather than the semiclassical approach, was presented. A design of a structure promising to act as a terahertz quantum dot cascade laser was given

Charge carrier motion in disordered conjugated polymers: a multiscale ab-initio study

We developed an ab-initio multiscale method for simulation of carrier transport in large disordered systems, based on direct calculation of electronic states and electron-phonon coupling constants. It enabled us to obtain the never seen before rich microscopic details of carrier motion in conjugated polymers, which led us to question several assumptions of phenomenological models, widely used in such systems. The macroscopic mobility of disordered poly(3- hexylthiophene) (P3HT) polymer, extracted from our simulation, is in agreement with experimental results from the literature

Quantum Dots: Theory

This review covers the description of the methodologies typically used for the calculation of the electronic structure of self-assembled and colloidal quantum dots. These are illustrated by the results of their application to a selected set of physical effects in quantum dots

Electronic structure of disordered conjugated polymers: Polythiophenes

Electronic structure of disordered semiconducting conjugated polymers was studied. Atomic structure was found from a classical molecular dynamics simulation and the charge patching method was used to calculate the electronic structure with the accuracy similar to the one of density functional theory in local density approximation. The total density of states, the local density of states at different points in the system and the wavefunctions of several states around the gap were calculated in the case of poly(3-hexylthiophene) (P3HT) and polythiophene (PT) systems to gain insight into the origin of disorder in the system, the degree of carrier localization and the role of chain interactions. The results indicated that disorder in the electronic structure of alkyl substituted polythiophenes comes from disorder in the conformation of individual chains, while in the case of polythiophene there is an additional contribution due to disorder in the electronic coupling between the chains. Each of the first several wavefunctions in the conduction and valence band of P3HT is localized over several rings of a single chain. It was shown that the localization can be caused in principle both by ring torsions and chain bending, however the effect of ring torsions is much stronger. PT wavefunctions are more complicated due to larger interchain electronic coupling and are not necessarily localized on a single chain

Quantum Dots: Theory

This review covers the description of the methodologies typically used for the calculation of the electronic structure of self-assembled and colloidal quantum dots. These are illustrated by the results of their application to a selected set of physical effects in quantum dots