Related papers: Benchmarking theoretical electronic structure meth…
Purpose: Electron density is the most important tissue property influencing photon and ion dose distributions in radiotherapy patients. Dual-energy computed tomography (DECT) enables the determination of electron density by combining the…
The broad use of organic semiconductors for optoelectronic applications relies on quantitative understanding and control of their spectroscopic properties. Of paramount importance are the transport gap - the difference between ionization…
Thin organic films and two-dimensional (2D) molecular assemblies on solid surfaces yield the potential for applications in molecular electronics, optoelectronics, catalysis, and sensing. These applications rely on the intrinsic electronic…
While many photoemission studies have dealt with both the bulk band structure and various surface states and resonances, the unoccupied electronic structure above the Fermi level of the Bi(111) surface has not yet been measured directly…
Using angle-resolved photoemission spectroscopy (ARPES), we studied bulk and surface electronic band structures of narrow-gap semiconductor lead telluride (PbTe) thin films grown by molecular beam epitaxy both perpendicular and parallel to…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…
The design of low-dimensional organic-inorganic interfaces for the next generation of opto-electronic applications requires an in-depth understanding of the microscopic mechanisms ruling electronic interactions in these systems. In this…
The exceptional electronic, optical and chemical properties of two-dimensional materials strongly depend on the 3D atomic structure and crystal defects. Using Re-doped MoS2 as a model, here we develop scanning atomic electron tomography…
Correlated oxide heterostructures pose a challenging problem in condensed matter research due to their structural complexity interweaved with demanding electron states beyond the effective single-particle picture. By exploring the…
We use time-resolved momentum microscopy at a free-electron laser (FEL) and extend orbital tomography into the time domain to image the electronic wave functions of excited molecular orbitals. This technique provides unprecedented insight…
Positron Emission Tomography (PET) is a medical imaging modality that utilizes positron-emitting isotopes, such as Ga-68 and F-18, for many diagnostic purposes. The positron annihilates with an electron from the surrounding area, creating…
Molecular self-assembly has been extensively used for surface modification of metals and oxides for a variety of applications, including molecular and organic electronics. One of the goals of this research is to learn how the electronic…
We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a…
Electronic structures of undoped and doped cyclic polythiophene (PT) are studied using modified $\sigma$-bond compressibility model. Cyclic PT doped with odd number of bipolarons creates an aromatic polyene backbone containing (4$n$+2)…
Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform a first-principles study based on hybrid…
We analyze the entanglement between electronic and nuclear motions in molecular wave functions, by using different widely used ansatzes in molecular Hamiltonian models (H$^+_2$ in 1D and the Shin-Metiu model); namely, i) Born-Oppenheimer…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
We describe a semi-empirical atomic basis Extended H\"uckel Theoretical (EHT) technique that can be used to calculate bulk bandstructure, surface density of states, electronic transmission and interfacial chemistry of various materials…
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…
Photo-acoustic tomography (PAT) aims to leverage the photo-acoustic coupling between optical absorption of light sources and ultrasound (US) emission to obtain high contrast reconstructions of optical parameters with the high resolution of…