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Recent advances in two-dimensional (2D) crystals make it possible to realize an ideal interface structure that is required for device applications. Specifically, a p-n junction made of 2D crystals is predicted to exhibit an atomically…
We investigate the electronic dynamics of a model organic photovoltaic (OPV) system consisting of polyphenylene vinylene (PPV) oligomers and a [6,6]-phenyl C61-butyric acid methylester (PCBM) blend using a mixed molecular mechanics/quantum…
The phenomenological boundary conditions for the envelope wave function, which is applicable for contacts of semiconductors with the rather different crystal symmetry are proposed. It is shown that the boundary conditions are determined by…
Correlating the microstructure of an energy conversion device to its performance is often a complex exercise, notably in solid oxide fuel cell (SOFC) research. SOFCs combine multiple materials and interfaces that evolve in time due to high…
The energy spectrum of spin-orbit coupled states of individual sub-surface boron acceptor dopants in silicon have been investigated using scanning tunneling spectroscopy (STS) at cryogenic temperatures. The spatially resolved tunnel spectra…
The demonstration of universal quantum logic operations near the fault-tolerance threshold establishes ion-implanted near-surface donor atoms as a plausible platform for scalable quantum computing in silicon. The next technological step…
We provide a first-principles modeling of the beta-Ga2O3/3C-SiC interface that takes into account the reconstructions occurring at the 3C-SiC (001) surface by oxidation, aiming to mimic the actual deposition process under the best…
Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. Standard density functional theory (DFT) based methods…
Using a representative translational dimer model, high throughput calculations are implemented for fast screening of a total of 74 diacenaphtho-extended heterocycle (DAH) derivatives as hole transport layer (HTL) materials in perovskite…
Electron transmission through molecules and molecular interfaces has been a subject of intensive research due to recent interest in electron transfer phenomena underlying the operation of the scanning tunneling microscope (STM) on one hand,…
Excitonic semiconductors have been a subject of research for photovoltaic applications for many decades. Among them, the organic polymers and small molecules based solar cells have now exceeded 19% power conversion efficiency (PCE). While…
A complicating factor in unraveling the theory of high-temperature (high-Tc) superconductivity is the presence of a "pseudogap" in the density of states, whose origin has been debated since its discovery [1]. Some believe the pseudogap is a…
Silicon can be heavily doped with phosphorus in a single atomic layer (a $\delta$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope…
One of the key motivations for the development of atomically resolved spectroscopic imaging STM (SI-STM) has been to probe the electronic structure of cuprate high temperature superconductors. In both the d-wave superconducting (dSC) and…
Solid/liquid interfaces control various processes of technological relevance in the process industry and many fundamental physicochemical phenomena. This work examines the link between the atomistic description of mass transfer at…
Heusler compounds, in both cubic and hexagonal polymorphs, exhibit a remarkable range of electronic, magnetic, elastic, and topological properties, rivaling that of the transition metal oxides. To date, research on these quantum materials…
The Cu$_2$BaSnS$_4$ (CBTS) and Cu$_2$SrSnS$_4$ (CSTS) semiconductors have been recently proposed as potential wide band gap photovoltaic absorbers. Although several measurements indicate that they are less affected by band tailing than…
Space charge layers (SCLs) at grain boundaries play a crucial role in modulating local electric fields and influencing the functional properties of materials, such as oxygen vacancy migration and ionic conductivity in oxide ceramics.…
Electron-electron interactions in topological p-n junctions consisting of vertically stacked topological insulators are investigated. n-type Bi2Te3 and p-type Sb2Te3 of varying relative thicknesses are deposited using molecular beam epitaxy…
We put forth a theoretical framework for engineering a two-dimensional (2D) second-order topological superconductor (SOTSC) by utilizing a heterostructure: incorporating noncollinear magnetic textures between an $s$-wave superconductor and…