Related papers: Band offsets at the crystalline/amorphous silicon …
The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…
The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as…
Using advanced first-principles calculations we predict that the non-polar SrTiO$_3$/SrZrO$_3$ (001) interface, designed as either thin SrZrO$_3$ film deposited on SrTiO$_3$ or short-period (SrTiO$_3$)$_m$/(SrZrO$_3$)$_n$ superlattice, host…
We present a combined experimental and theoretical approach for the determination of the low-temperature valence band offset (VBO) at CdSe/ZnTe heterojunctions with underlying zincblende crystal structure. On the experimental side, the…
Epitaxial bilayer silicon oxide is a transferable two-dimensional material predicted to be a wide band gap semiconductor, with potential applications for deep UV optoelectronics, or as a building block of van der Waals heterostructures. The…
The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies,…
We have studied the temperature dependence of the conductivity of a silicon MOSFET containing sodium ions in the oxide above 20 K. We find the impurity band resulting from the presence of charges at the silicon-oxide interface is split into…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
Ab-initio calculations of charge transport properties in materials without adjustable parameters have provided microscopic insights into electron-phonon interactions which govern charge transport properties. Other transport properties such…
Modulation of electronic states in two-dimensional (2D) materials can be achieved by using in-plane variations of the band gap or the average potential in lateral quantum structures. In the atomic configurations with hexagonal symmetry,…
A single crystal monolith of La0.9Sr0.1FeO3 and thin pulsed laser deposited film of La0.8Sr0.2Fe0.8Ni0.2O3 were subject to angle integrated valence band photoemission spectroscopy in ultra high vacuum and conductivity experiments in ambient…
Hysteresis in the current-voltage characteristics of hybrid organic-inorganic perovskite-based solar cells is one of the fundamental aspects of these cells that we do not understand well. One possible cause, suggested for the hysteresis, is…
In this paper we discuss the application of current it ab initio computer simulation techniques to hydrogenated amorphous silicon (a-Si:H). We begin by discussing thermal fluctuation in the number of coordination defects in the material,…
Organic semiconductors based on small conjugated molecules generally behave as insulators when undoped, but the hetero-interfaces of two such materials can show electrical conductivity as large as in a metal. Although charge transfer is…
We present direct imaging measurements of charge transport across a 1 cm x 1 cm x 4 mm-thick crystal of high purity silicon ($\sim$15 k$\Omega$-cm) at temperatures of 5 K and 500 mK. We use these data to measure the lateral diffusion of…
Using a combination of quantum and classical computational approaches, we model the electronic structure in amorphous silicon in order gain understanding of the microscopic atomic configurations responsible for light induced degradation of…
Historically, the design of hybrid solar photovoltaic thermal (PVT) systems has focused on cooling crystalline silicon (c-Si)-based photovoltaic (PV) devices to avoid temperature-related losses. This approach neglects the associated…
This study explores the impact of an optimized amorphous silicon (a-Si) buffer layer on AlxIn1-xN-on-Si(100) heterojunction solar cells, with Al content varying from 0% (InN) to 55%. The buffer layer improves the structural quality of the…
A tight binding model is used to calculate the band structure of bilayer graphene in the presence of a potential difference between the layers that opens a gap $\Delta$ between the conduction and valence bands. In particular, a self…
In this work we present the electronic band structure for (001)--CdTe interfaces with some other II--VI zinc blende semiconductors. We assume ideal interfaces. We use tight binding Hamiltonians with an orthogonal basis ($s p^3 s^*$). We…