Related papers: Comment on "Shallow donor states near a semiconduc…
We calculate the electronic wave-function for a phosphorus donor in silicon by numerical diagonalisation of the donor Hamiltonian in the basis of the pure crystal Bloch functions. The Hamiltonian is calculated at discrete points localised…
Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…
The symmetric part of the distribution of the electrons in a semiconductor submicron film, placed between a heater and refrigeration unit, is derived and analyzed. It is shown that, in general, it is of non-Fermi (non-Maxwellian) nature. A…
The hydrogen interstitial and the substitutional Al_Zn, Ga_Zn and In_Zn are all shallow donors in ZnO and lead to n-type conductivity. Although shallow donors are expected to repel each other, we show by first principles calculations that…
We suggest universal expressions for the rates of charge transition between molecules in organic disordered semiconductors, which differ between electrons and holes. The donor and acceptor molecules (monomers) are represented in terms of…
We present semi-analytic solutions for atomic transition rates in hydrogenic atoms induced by scalar, pseudoscalar, vector, axial-vector, and tensor interactions. Our results agree with quantum electrodynamics predictions to $\sim…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
The physics of organic semiconductors is dominated by the effects of energetic disorder. We show that image forces reduce the electrostatic component of the total energetic disorder near an interface with a metal electrode. Typically, the…
The choice of exchange functional is a critical factor in determining the energy bandgap of semiconductors. Ab initio calculations using different exchange functionals, including the conventional generalized-gradient approximation (GGA)…
We present results of variational calculations of the binding energy of a neutral donor in a quantum well in the presence of a magnetic field tilted relative to the QW plane. Assuming that the donor is located in the center of the QW, we…
A promising method to leverage near-field power densities without the use of nanoscale vacuum gaps is through hyperbolic metamaterial (HMM) waveguides. When placed between a hot and cold reservoir, an ideal HMM can transmit surface waves…
Semiconductor heterostructures with prescribed energy dependence of the transmittance can be designed by combining: {\em a)} Pad\'e approximant reconstruction of the S-matrix; {\em b)} inverse scattering theory for Schro\"dinger's equation;…
We develop the plasmon-pole approximation for an interacting electron gas confined in a semiconductor quantum wire. We argue that the plasmon-pole approximation becomes a more accurate approach in quantum wire systems than in higher…
We provide here a roadmap for modeling silicon nano-devices with one or two group V donors (D). We discuss systems containing one or two electrons, that is, D^0, D^-, D_2^+ and D_2^0 centers. The impact of different levels of approximation…
To identify reliable molecular design principles for energy level tuning in donor/acceptor conjugated polymers (CPs), we studied the governing factors by means of ab initio calculations based on density-functional theory (DFT). We…
A rigorous formalism for estimating noncovalent binding free energies and thermodynamic expectations from calculations in which receptor configurations are sampled independently from the ligand is derived. Due to this separation, receptor…
A possibility of a metal-insulator transition in molecular conductors has been studied for systems composed of donor molecules and fully ionized anions with an incommensurate ratio close to 2:1 based on a one-dimensional extended Hubbard…
For an s-wave superconductor/semiconductor/ferromagnetic-insulator structure, the proximity effect can induce the energy gap in the semiconductor rather than the superconducting pair potential of its microscope Hamiltonian. As a result, it…
The temperature dependence of the number density of elementary excitations in a semiconductor with account for the temperature dependence of the band gap is obtained. A local lattice distortion within a crystalline domain is discussed.
We investigate further the relationship between the entanglement spectrum of a composite many-body system and the energy spectrum of a subsystem making use of concepts of canonical thermodynamics. In many important cases the entanglement…