Daniel Kidd

Excited Biexcitons in Transition Metal Dichalcogenides

The Stochastic Variational Method (SVM) is used to show that the effective mass model correctly estimates the binding energies of excitons and trions but fails to predict the experimental binding energy of the biexciton. Using high-accuracy variational calculations, it is demonstrated that the biexciton binding energy in transition metal dichalcogenides is smaller than the trion binding energy, contradicting experimental findings. It is also shown that the biexciton has bound excited states and that the binding energy of the L = 0 excited state is in very good agreement with experimental data. This excited state corresponds to a hole attached to a negative trion and may be a possible resolution of the discrepancy between theory and experiment.

Controlled dynamic screening of excitonic complexes in 2D semiconductors

We report a combined theoretical/experimental study of dynamic screening of excitons in media with frequency-dependent dielectric functions. We develop an analytical model showing that interparticle interactions in an exciton are screened in the range of frequencies from zero to the characteristic binding energy depending on the symmetries and transition energies of that exciton. The problem of the dynamic screening is then reduced to simply solving the Schrodinger equation with an effectively frequency-independent potential. Quantitative predictions of the model are experimentally verified using a test system: neutral, charged and defect-bound excitons in two-dimensional monolayer WS2, screened by metallic, liquid, and semiconducting environments. The screening-induced shifts of the excitonic peaks in photoluminescence spectra are in good agreement with our model.

Exponential integrators in time-dependent density-functional calculations

The integrating factor and exponential time differencing methods are implemented and tested for solving the time-dependent Kohn-Sham equations. Popular time propagation methods used in physics, as well as other robust numerical approaches, are compared to these exponential integrator methods in order to judge the relative merit of the computational schemes. We determine an improvement in accuracy of multiple orders of magnitude when describing dynamics driven primarily by a nonlinear potential. For cases of dynamics driven by a time-dependent external potential, the accuracy of the exponential integrator methods are less enhanced but still match or outperform the best of the conventional methods tested.

Publisher Correction: Controlled dynamic screening of excitonic complexes in 2D semiconductors

A correction to this article has been published and is linked from the HTML and PDF versions of this paper. The error has been fixed in the paper.

Simulation of laser-induced rectification in a nano-scale diode

Time-dependent density functional theory is utilized to simulate an asymmetrical jellium model, representing a nano-scale vacuum-tube diode comprised of bulk lithium. A sharp tip on one end of the jellium model allows for enhanced field emission upon interaction with an external laser field, leading to a preferential net current direction. This is verified by comparing the rate of electron transfer between the effective anode and cathode tips for both the diode jellium model and a symmetric cylinder jellium shape for various laser phase parameters. This rate of transfer is shown to significantly increase with smaller separation distances. With stronger laser intensities, this rate similarly increases but levels off as local near-field enhancements become negligible.