Related papers: Exploring Quantum-Dot Engineered Solid-State Photo…
Band engineering is employed thoroughly and targets technologically scalable photoanodes for solar water splitting applications. Complex and costly recipes are necessary, often for average performances. Here we report simple photoanode…
Heterostructures are ubiquitous in many optoelectronic devices and as photocatalysts. One of the key features of a heterojunction is the proper band alignment between the two materials. Estimation of the correct relative band positions with…
Delafossites are promising candidates for photocatalysis applications because of their chemical stability and absorption in the solar region of the electromagnetic spectrum. For example, CuAlO2 has good chemical stability but has a large…
An ab initio study of the electronic structures of solid metallotetrabenzoporphyrins (MTBPs) utilized in organic transistors and photovoltaics is presented. Bandstructures, densities of states, and orbitals are calculated for H2, Cu, Ni,…
In this work, we study the resonant tunneling (RT) of electrons and H atoms in double-barrier (DB) systems. Our numerical calculations directly verify the correspondence between the resonant tunneling energies and the energy levels of…
Anisotropic exchange-splitting in semiconductor quantum dots (QDs) results in bright-exciton fine-structure-splitting (FSS) important for quantum information processing. Direct measurement of FSS usually requires single/few QDs at…
We present a theoretical analysis of intraband optical transitions from the intermediate pseudo-band of confined states to the conduction band in a finite, inhomogeneous stack of self-assembled semiconductor quantum dots. The chain is…
Recently, topological quantum materials have emerged as a promising electrocatalyst for hydrogen evolution reaction (HER). However, most of their performance largely lags behind noble metals such as benchmark platinum (Pt). In this work, a…
Photocatalysis, a promising solution for environmental challenges, relies on the generation and utilization of photogenerated charge carriers within photocatalysts. However, recombination of these carriers often limits efficiency.…
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…
The realization of long-distance quantum communication and the envisioned quantum internet relies on coherent hybrid light-matter interfaces connecting quantum light emitters with quantum memory (QM) systems. Unlike probabilistic photon…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
Photovoltaic materials facilitate the conversion of sunlight into electricity by harnessing the interaction between light and matter, offering an eco-friendly and cost-efficient energy solution. Combining data-driven approaches with static…
We construct a quantum Ginsburg-Landau theory to study the quantum phases and transitions in electron hole bilayer system. We propose that in the dilute limit as distance is increased, there is a first order transition from the excitonic…
The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-mechanics (HTQM) frameworks for accelerated materials…
We report the direct observation of coupling between a single self-assembled InAs quantum dot and a wetting layer, based on strong diamagnetic shifts of many-body exciton states using magneto-photoluminescence spectroscopy. An extremely…
The outstanding optoelectronics and photovoltaic properties of metal halide perovskites, including high carrier motilities, low carrier recombination rates, and the tunable spectral absorption range are attributed to the unique electronic…
Low energy electronic structure of optimally doped YBa2Cu3O7-d is investigated using laser-excited angle-resolved photoemission spectroscopy. The surface state and the CuO chain band that usually overlap the CuO2 plane derived bands are not…
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…
Machine learning has enabled the prediction of quantum chemical properties with high accuracy and efficiency, allowing to bypass computationally costly ab initio calculations. Instead of training on a fixed set of properties, more recent…