2,115 research outputs found
Combining high conductivity with complete optical transparency: A band-structure approach
A comparison of the structural, optical and electronic properties of the
recently discovered transparent conducting oxide (TCO), nanoporous Ca12Al14O33,
with those of the conventional TCO's (such as Sc-doped CdO) indicates that this
material belongs conceptually to a new class of transparent conductors. For
this class of materials, we formulate criteria for the successful combination
of high electrical conductivity with complete transparency in the visible
range. Our analysis suggests that this set of requirements can be met for a
group of novel materials called electrides.Comment: 3 pages, 3 figures, submitted for publicatio
Electronic Structure and Light-Induced Conductivity of a Transparent Refractory Oxide
Combined first-principles and experimental investigations reveal the underlying mechanism responsible for a drastic change of the conductivity (by 10 orders of magnitude) following hydrogen annealing and UV irradiation in a transparent oxide, 12CaO · 7Al2O3, found by Hayashi et al. [Nature (London) 419, 462 (2002).] The charge transport associated with photoexcitation of an electron from H- occurs by electron hopping.We identify the atoms participating in the hops, determine the exact paths for the carrier migration, estimate the temperature behavior of the hopping transport, and predict a way to enhance the conductivity by specific doping
Tunable Conductivity and Conduction Mechanism in a UV light activated electronic conductor
A tunable conductivity has been achieved by controllable substitution of a
novel UV light activated electronic conductor. The transparent conducting oxide
system H-doped Ca12-xMgxAl14O33 (x = 0; 0.1; 0.3; 0.5; 0.8; 1.0) presents a
conductivity that is strongly dependent on the substitution level and
temperature. Four-point dc-conductivity decreases with x from 0.26 S/cm (x = 0)
to 0.106 S/cm (x = 1) at room temperature. At each composition the conductivity
increases (reversibly with temperature) until a decomposition temperature is
reached; above this value, the conductivity drops dramatically due to hydrogen
recombination and loss. The observed conductivity behavior is consistent with
the predictions of our first principles density functional calculations for the
Mg-substituted system with x=0, 1 and 2. The Seebeck coefficient is essentially
composition- and temperature-independent, the later suggesting the existence of
an activated mobility associated with small polaron conduction. The optical gap
measured remains constant near 2.6 eV while transparency increases with the
substitution level, concomitant with a decrease in carrier content.Comment: Submitted for publicatio
Electronic structure and light-induced conductivity in a transparent refractory oxide
Combined first-principles and experimental investigations reveal the
underlying mechanism responsible for a drastic change of the conductivity (by
10 orders of magnitude) following hydrogen annealing and UV-irradiation in a
transparent oxide, 12CaO.7Al2O3, found by Hayashi et al. The charge transport
associated with photo-excitation of an electron from H, occurs by electron
hopping. We identify the atoms participating in the hops, determine the exact
paths for the carrier migration, estimate the temperature behavior of the
hopping transport and predict a way to enhance the conductivity by specific
doping.Comment: 4 pages including 4 figure
Tunable Conductivity and Conduction Mechanism in an Ultraviolet Light Activated Electronic Conductor
A tunable conductivity has been achieved by controllable substitution of an ultraviolet light activated electronic conductor. The transparent conducting oxide system H-doped Ca12-xMgxAl14O33 (x=0,0.1,0.3,0.5,0.8,1.0) presents a conductivity that is strongly dependent on the substitution level and temperature. Four-point dc-conductivity decreases with x from 0.26 S/cm (x=0) to 0.106 S/cm (x=1) at room temperature. At each composition the conductivity increases (reversibly with temperature) until a decomposition temperature is reached; above this value, the conductivity drops dramatically due to hydrogen recombination and loss. The observed conductivity behavior is consistent with the predictions of our first principles density functional calculations for the Mg-substituted system with x=0, 1, and 2. The Seebeck coefficient is essentially composition and temperature independent, the later suggesting the existence of an activated mobility associated with small polaron conduction. The optical gap measured remains constant near 2.6 eV while transparency increases with the substitution level, concomitant with a decrease in carrier content
Electronic band structure and carrier effective mass in calcium aluminates
First-principles electronic band structure investigations of five compounds
of the CaO-Al2O3 family, 3CaO.Al2O3, 12CaO.7Al2O3, CaO.Al2O3, CaO.2Al2O3 and
CaO.6Al2O3, as well as CaO and alpha-, theta- and kappa-Al2O3 are performed. We
find that the conduction band in the complex oxides is formed from the oxygen
antibonding p-states and, although the band gap in Al2O3 is almost twice larger
than in CaO, the s-states of both cations. Such a hybrid nature of the
conduction band leads to isotropic electron effective masses which are nearly
the same for all compounds investigated. This insensitivity of the effective
mass to variations in the composition and structure suggests that upon a proper
degenerate doping, both amorphous and crystalline phases of the materials will
possess mobile extra electrons
Dependence of the flux creep activation energy on current density and magnetic field for MgB2 superconductor
Systematic ac susceptibility measurements have been performed on a MgB
bulk sample. We demonstrate that the flux creep activation energy is a
nonlinear function of the current density , indicating a
nonlogarithmic relaxation of the current density in this material. The
dependence of the activation energy on the magnetic field is determined to be a
power law , showing a steep decline in the activation
energy with the magnetic field, which accounts for the steep drop in the
critical current density with magnetic field that is observed in MgB. The
irreversibility field is also found to be rather low, therefore, the pinning
properties of this new material will need to be enhanced for practical
applications.Comment: 11 pages, 6 figures, Revtex forma
Electronic Structure and Valence Band Spectra of Bi4Ti3O12
The x-ray photoelectron valence band spectrum and x-ray emission valence-band
spectra (Ti K _beta_5, Ti L_alpha, O K_alpha) of Bi4Ti3O12 are presented
(analyzed in the common energy scale) and interpreted on the basis of a
band-structure calculation for an idealized I4/mmm structure of this material.Comment: 6 pages + 7 PostScript figures, RevTex3.0, to be published in
Phys.Rev.B52 (Oct.95). Figures also available via anonymous ftp at
ftp://ftp.physik.uni-osnabrueck.de/pub/apostnik/BiTiO
Multi-component Transparent Conducting Oxides: Progress in Materials Modelling
Transparent conducting oxides (TCOs) play an essential role in modern
optoelectronic devices through their combination of electrical conductivity and
optical transparency. We review recent progress in our understanding of
multi-component TCOs formed from solid-solutions of ZnO, In2O3, Ga2O3 and
Al2O3, with a particular emphasis on the contributions of materials modelling,
primarily based on Density Functional Theory. In particular, we highlight three
major results from our work: (i) the fundamental principles governing the
crystal structures of multi-component oxide structures including (In2O3)(ZnO)n,
named IZO, and (In2O3)m(Ga2O3)l(ZnO)n, named IGZO; (ii) the relationship
between elemental composition and optical and electrical behaviour, including
valence band alignments; (iii) the high-performance of amorphous oxide
semiconductors. From these advances, the challenge of the rational design of
novel electroceramic materials is discussed.Comment: Part of a themed issue of Journal of Physics: Condensed Matter on
"Semiconducting Oxides". In Press (2011
A self-interaction corrected pseudopotential scheme for magnetic and strongly-correlated systems
Local-spin-density functional calculations may be affected by severe errors
when applied to the study of magnetic and strongly-correlated materials. Some
of these faults can be traced back to the presence of the spurious
self-interaction in the density functional. Since the application of a fully
self-consistent self-interaction correction is highly demanding even for
moderately large systems, we pursue a strategy of approximating the
self-interaction corrected potential with a non-local, pseudopotential-like
projector, first generated within the isolated atom and then updated during the
self-consistent cycle in the crystal. This scheme, whose implementation is
totally uncomplicated and particularly suited for the pseudopotental formalism,
dramatically improves the LSDA results for a variety of compounds with a
minimal increase of computing cost.Comment: 18 pages, 14 figure
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