19 research outputs found
Asymptotic self-consistency in quantum transport calculations
Ab initio simulations of quantum transport commonly focus on a central region which is considered to be connected to infinite leads through which the current flows. The electronic structure of these distant leads is normally obtained from an equilibrium calculation, ignoring the self-consistent response of the leads to the current. We examine the consequences of this, and show that the electrostatic potential Delta phi is effectively being approximated by the difference between electrochemical potentials Delta mu, and that this approximation is incompatible with asymptotic charge neutrality. In a test calculation for a simple metal-vacuum-metal junction, we find significant errors in the nonequilibrium properties calculated with this approximation, in the limit of small vacuum gaps. We provide a scheme by which these errors may be corrected
Solving rate equations for electron tunneling via discrete quantum states
We consider the form of the current-voltage curves generated when tunneling
spectroscopy is used to measure the energies of individual electronic energy
levels in nanometer-scale systems. We point out that the voltage positions of
the tunneling resonances can undergo temperature-dependent shifts, leading to
errors in spectroscopic measurements that are proportional to temperature. We
do this by solving the set of rate equations that can be used to describe
electron tunneling via discrete quantum states, for a number of cases important
for comparison to experiments, including (1) when just one spin-degenerate
level is accessible for transport, (2) when 2 spin-degenerate levels are
accessible, with no variation in electron-electron interactions between
eigenstates, and (3) when 2 spin-degenerate levels are accessible, but with
variations in electron-electron interactions. We also comment on the general
case with an arbitrary number of accessible levels. In each case we analyze the
voltage-positions, amplitudes, and widths of the current steps due to the
quantum states.Comment: REVTeX 4, 10 pages, 12 figures, submitted to Phys. Rev. B. Associated
programs available at http://www.ccmr.cornell.edu/~ralph
Isolated oxygen defects in 3C- and 4H-SiC: A theoretical study
Ab initio calculations in the local-density approximation have been carried out in SiC to determine the possible configurations of the isolated oxygen impurity. Equilibrium geometry and occupation levels were calculated. Substitutional oxygen in 3C-SiC is a relatively shallow effective mass like double donor on the carbon site (O-C) and a hyperdeep double donor on the Si site (O-Si). In 4H-SiC O-C is still a double donor but with a more localized electron state. In 3C-SiC O-C is substantially more stable under any condition than O-Si or interstitial oxygen (O-i). In 4H-SiC O-C is also the most stable one except for heavy n-type doping. We propose that O-C is at the core of the electrically active oxygen-related defect family found by deep level transient spectroscopy in 4H-SiC. The consequences of the site preference of oxygen on the SiC/SiO2 interface are discussed
Polarons with a twist
We consider a polaron model where molecular \emph{rotations} are important.
Here, the usual hopping between neighboring sites is affected directly by the
electron-phonon interaction via a {\em twist-dependent} hopping amplitude. This
model may be of relevance for electronic transport in complex molecules and
polymers with torsional degrees of freedom, such as DNA, as well as in
molecular electronics experiments where molecular twist motion is significant.
We use a tight-binding representation and find that very different polaronic
properties are already exhibited by a two-site model -- these are due to the
nonlinearity of the restoring force of the twist excitations, and of the
electron-phonon interaction in the model. In the adiabatic regime, where
electrons move in a {\em low}-frequency field of twisting-phonons, the
effective splitting of the energy levels increases with coupling strength. The
bandwidth in a long chain shows a power-law suppression with coupling, unlike
the typical exponential dependence due to linear phonons.Comment: revtex4 source and one eps figur
Levinson's theorem and scattering phase shift contributions to the partition function of interacting gases in two dimensions
We consider scattering state contributions to the partition function of a
two-dimensional (2D) plasma in addition to the bound-state sum. A partition
function continuity requirement is used to provide a statistical mechanical
heuristic proof of Levinson's theorem in two dimensions. We show that a proper
account of scattering eliminates singularities in thermodynamic properties of
the nonideal 2D gas caused by the emergence of additional bound states as the
strength of an attractive potential is increased. The bound-state contribution
to the partition function of the 2D gas, with a weak short-range attraction
between its particles, is found to vanish logarithmically as the binding energy
decreases. A consistent treatment of bound and scattering states in a screened
Coulomb potential allowed us to calculate the quantum-mechanical second virial
coefficient of the dilute 2D electron-hole plasma and to establish the
difference between the nearly ideal electron-hole gas in GaAs and the strongly
correlated exciton/free-carrier plasma in wide-gap semiconductors such as ZnSe
or GaN.Comment: 10 pages, 3 figures; new version corrects some minor typo
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The Effects of Nitrogen on the Interface State Density Near the Conduction Band Edge in 4H and 6H-SiC
Results are reported for the passivation of interface states near the conduction band edge in SiO{sub 2}/SiC MOS capacitors using post-oxidation anneals in nitric oxide, ammonia and forming gas (N{sub 2}5%H{sub 2}). Anneals in nitric oxide and ammonia reduce the interface state density significantly for 4H-SiC, while forming gas anneals are largely ineffective. Results suggest that interface states in SiO{sub 2}/SiC and SiO{sub 2}/SiC have different origins, and a model is described for interface state passivation by nitrogen in the SiO{sub 2}/SiC system. The peak inversion channel mobility measured for lateral 4H-SiC MOSFETs increases following NO passivation
Quantum Interference Controlled Molecular Electronics
Quantum interference in coherent transport through single molecular rings may
provide a mechanism to control current in molecular electronics. We investigate
its applicability by using a single-particle Green function method combined
with ab initio electronic structure calculations. We find that the quantum
interference effect (QIE) depends strongly on the interaction between molecular
pi states and contact sigma states. It is absent in small molecular rings with
Au leads, such as benzene, due to strong pi-sigma hybridization, while it is
preserved in large rings, such as [18]annulene, which then could be used to
realize QIE transistors.Comment: 5 pages, published version, small revision
Blue luminescence from ultrathin GaAs layers embedded in AlAs
Our investigations focus on low-temperature luminescence experiments on a set of type-II GaAs/AlAs multiple-quantum-well (MQW) samples grown by low-pressure metal-organic vapor-phase epitaxy. The layered structures consists of 50 periods of either 2 monolayers (ML), 4, 5, 6, or 7 ML GaAs embedded in 28 ML AlAs. For (001) GaAs substrates, 6 degrees misoriented towards the nearest (111) plane of group-V atoms, monolayer steps at the AlAs/GaAs interfaces with regular terrace widths (2.7 nm) can be seen by high-resolution transmission-electron microscopy. In the photoluminescence spectra of these MQW samples, type-I luminescence is found to be dominant even at room temperature. The peak wavelength of the type-I emission depends strongly on the GaAs layer thickness; it ranges from about 620-440 nm. The intense type-I emission seems to be connected with the interface peculiarities. Our astonishing observation might be explained as follows: (i) The perfect interface structure pl events the loss of photoexcited carriers from GaAs layers to the surrounding AlAs materials, i.e., the energy loss by optical-phonon scattering is reduced. (ii) For our well thicknesses two-dimensional (2D) phonons must be coupled with 3D electrons leading also to a reduction of the electron-phonon interaction. (iii) The regular interface steps should favor a coherent interaction (quantum interferences) of excitons and/or electrons confined in the GaAs wells with energetically resonant continuum states of the AlAs barriers. The experimentally observed optical transition energies of the type-I and type-II recombination are compared with model calculations applying an effective-mass approach and empirical tight-binding Green's-function scheme