相关论文: Fermi Level and Light Driven Defect Generation in …
The electronic structures of supercells of CeO$_{2-\delta}$ have been calculated within the Density Functional Theory (DFT). The equilibrium properties such as lattice constants, bulk moduli and magnetic moments are well reproduced by the…
On the basis of an electronic model with separable attractive interaction, the precursors at high temperature and strong coupling of the d-wave superconducting state are investigated in the one-particle spectral function $A({\bf k},\omega)$…
We have performed an angle-resolved photoemission study of the two-leg ladder system Sr$_{14-x}$Ca$_x$Cu$_{24}$O$_{41}$ with $x$= 0 and 11. "Underlying Fermi surfaces" determined from low energy spectral weight mapping indicates the…
Amorphous silicon contains tunneling two-level systems, which are the dominant energy loss mechanisms for amorphous solids at low temperatures. These two-level systems affect both mechanical and electromagnetic oscillators and are believed…
Hybridization between $f$ electrons and conduction bands ($c$-$f$ hybridization) is a driving force for many unusual phenomena. To provide insight into it, systematic studies of CeCoIn$_5$ heavy fermion superconductor have been performed by…
High-harmonic generation (HHG) in solids has typically been explored in transparent dielectrics and semiconductors. Metals have long been dismissed due to their strong reflectivity at infrared wavelengths. Here, we demonstrate HHG from…
The sample dependence of various properties of hydrogenated amorphous silicon ($a$-Si:H) have been studied with 216 silicon atoms and 24 hydrogen atoms using the density functional based tight binding molecular dynamics simulations. The…
We study polarization independent improved light trapping in commercial thin film hydrogenated amorphous silicon (a-Si:H) solar photovoltaic cells using a three-dimensional silver array of multi-resonant nano-disk structures embedded in a…
Silicon quantum dots are nanomaterials that are attractive candidates for photovoltaic applications. Doping of these materials creates p-n junctions and is important for solar cells. In this work, we present a first-principles study of the…
Electrolyte decomposition reactions on Li-ion battery electrodes contribute to the formation of solid electrolyte interphase (SEI) layers. These SEI layers are one of the known causes for the loss in battery voltage and capacity over…
We investigated the nonequilibrium electronic structure of 2H-NbSe$_2$ by time- and angle-resolved photoemission spectroscopy. We find that the band structure is distinctively modulated by strong photo-excitation, as indicated by the…
Electronic band structures and the Fermi energy provide essential information for understanding the electronic properties of solids. In semiconductors, the Fermi energy level is determined by the donor and acceptor concentrations. For…
Cosine-shaped bands that occur in DFT-based electronic band structures for MgB2 are further analyzed with calculations along reciprocal directions parallel to the high symmetry G-A direction at regular intervals along G-M. Band degeneracies…
We have investigated the response of amorphous silicon (a-Si), in particular crystallization, to external mechanical shear deformations using classical molecular dynamics (MD) simulations and the empirical Environment Dependent Inter-atomic…
We report on systematic study of electronic transport in low-biased, disordered graphene nanowires. We reveal the emergence of unipolar transport as the defect concentration increases beyond 0.3\% where an almost insulating behaviour is…
The structural and electronic properties of gold decorated Si(335) surface are studied by means of density-functional calculations. The resulting structural model indicates that the Au atoms substitute some of the Si atoms in the middle of…
In amorphous materials, acceptor and donor impurities rarely dope the system (shift the Fermi level). We find out why in a-Si:H. We report simulations on B and P doping of a-Si:H and a-Si. We analyze the Electronic Density of States (EDOS)…
Silver films were deposited at room temperature onto H-passivated Si(111) surfaces. Their electronic properties have been analyzed by angle-resolved photoelectron spectroscopy. Submonolayer films were semiconducting and the onset of…
We report first principles ab initio density functional calculations of hydrogen dynam- ics in hydrogenated amorphous silicon. Thermal motion of the host Si atoms drives H diffusion, as we demonstrate by direct simulation and explain with…
The irradiation represents a useful tool for determining the characteristics of defects in semiconductors as well as a method to evaluate their degradation, fact with important technological consequences. In this contribution, starting from…