3,205 research outputs found
Averaging of the electron effective mass in multicomponent transparent conducting oxides
We find that layered materials composed of various oxides of cations with
electronic configuration, O, =In or Sc, =Ga, Zn, Al, Cd
and/or Mg, exhibit isotropic electron effective mass which can be obtained via
averaging over those of the corresponding single-cation oxide constituents.
This effect is due to a hybrid nature of the conduction band formed from the
s-states of {\it all} cations and the oxygen p-states. Moreover, the observed
insensitivity of the electron effective mass to the oxygen coordination and to
the distortions in the cation-oxygen chains suggests that similar behavior can
be expected in technologically important amorphous state. These findings
significantly broaden the range of materials as efficient transparent conductor
hosts.Comment: Figures with higher resolution include
Unconventional approaches to combine optical transparency with electrical conductivity
Combination of electrical conductivity and optical transparency in the same
material -- known to be a prerogative of only a few oxides of post-transition
metals, such as In, Sn, Zn and Cd -- manifests itself in a distinctive band
structure of the transparent conductor host. While the oxides of other elements
with electronic configuration, for example, Mg, Ca, Sc and Al, also
exhibit the desired optical and electronic features, they have not been
considered as candidates for achieving good electrical conductivity because of
the challenges of efficient carrier generation in these wide-bandgap materials.
Here we demonstrate that alternative approaches to the problem not only allow
attaining the transport and optical properties which compete with those in
currently utilized transparent conducting oxides (TCO), but also significantly
broaden the range of materials with a potential of being developed into novel
functional transparent conductors.Comment: Accepted for publicatio
Work hardening behavior in a steel with multiple TRIP mechanisms
Transformation induced plasticity (TRIP) behavior was studied in steel with
composition Fe-0.07C-2.85Si-15.3Mn-2.4Al-0.017N that exhibited two TRIP
mechanisms. The initial microstructure consisted of both {\epsilon}- and
{\alpha}-martensites with 27% retained austenite. TRIP behavior in the first 5%
strain was predominately austenite transforming to {\epsilon}-martensite (Stage
I), but upon saturation of Stage I, the {\epsilon}-martensite transformed to
{\alpha}-martensite (Stage II). Alloy segregation also affected the TRIP
behavior with alloy rich regions producing TRIP just prior to necking. This
behavior was explained by first principle calculations that revealed aluminum
significantly affected the stacking fault energy in Fe-Mn-Al-C steels by
decreasing the unstable stacking fault energy and promoting easy nucleation of
{\epsilon}-martensite. The addition of aluminum also raised the intrinsic
stacking fault energy and caused the {\epsilon}-martensite to be unstable and
transform to {\alpha}-martensite under further deformation. The two stage TRIP
behavior produced a high strain hardening exponent of 1.4 and led to ultimate
tensile strength of 1165 MPa and elongation to failure of 35%.Comment: submitted to Met. Mater. Trans. A manuscript E-TP-12-953-
Magnetically Mediated Transparent Conductors: InO doped with Mo
First-principles band structure investigations of the electronic, optical and
magnetic properties of Mo-doped InO reveal the vital role of magnetic
interactions in determining both the electrical conductivity and the
Burstein-Moss shift which governs optical absorption. We demonstrate the
advantages of the transition metal doping which results in smaller effective
mass, larger fundamental band gap and better overall optical transmission in
the visible -- as compared to commercial Sn-doped InO. Similar behavior
is expected upon doping with other transition metals opening up an avenue for
the family of efficient transparent conductors mediated by magnetic
interactions
Electronic properties of layered multicomponent wide-bandgap oxides: a combinatorial approach
The structural, electronic, and optical properties of twelve multicomponent
oxides with layered structure, RAMO, where R=In or Sc; A=Al
or Ga; and M=Ca, Cd, Mg, or Zn, are investigated using first-principles
density functional approach. The compositional complexity of RAMO leads to
a wide range of band gap values varying from 2.45 eV for InGaCdO to 6.29 eV
for ScAlMgO. Strikingly, despite the different band gaps in the oxide
constituents, namely, 2-4 eV in CdO, InO, or ZnO; 5-6 for GaO
or ScO; and 7-9 eV in CaO, MgO, or AlO, the bottom of the
conduction band in the multicomponent oxides is formed from the s-states of all
cations and their neighboring oxygen p-states. We show that the hybrid nature
of the conduction band in multicomponent oxides originates from the unusual
five-fold atomic coordination of A and M cations which enables
the interaction between the spatially-spread s-orbitals of adjacent cations via
shared oxygen atoms. The effect of the local atomic coordination on the band
gap, the electron effective mass, the orbital composition of the conduction
band, and the expected (an)isotropic character of the electron transport in
layered RAMO is thoroughly discussed.Comment: 15 page
Electronic Structure of Superconducting MgBâ‚‚ and Related Binary and Ternary Borides
First-principles full potential linear muffin-tin orbital-generalized gradient approximation electronic structure calculations of the new medium-Tc superconductor (MTSC) MgB2 and related diborides indicate that superconductivity in these compounds is related to the existence of Px,y-band holes at the γ point. Based on these calculations, we explain the absence of medium-Tc superconductivity for BeB2, AlB2, ScB2, and YB2. The simulation of a number of MgB2-based ternary systems using a supercell approach demonstrates that (i) the electron doping of MgB2 (i.e., MgB2-yXy with X=Be, C, N, O) and the creation of defects in the boron sublattice (nonstoichiometric MgB2-y) are not favorable for superconductivity, and (ii) a possible way of searching for similar or higher MTSC should be via hole doping of MgB2 (CaB2) or isoelectronic substitution of Mg (i.e., Mg1-xMxB2 with M = Be, Ca, Li, Na, Cu, Zn) or creating layered superstructures of the MgB2/CaB2 type
Tuning the properties of complex transparent conducting oxides: role of crystal symmetry, chemical composition and carrier generation
The electronic properties of single- and multi-cation transparent conducting
oxides (TCOs) are investigated using first-principles density functional
approach. A detailed comparison of the electronic band structure of
stoichiometric and oxygen deficient InO, - and
-GaO, rock salt and wurtzite ZnO, and layered InGaZnO
reveals the role of the following factors which govern the transport and
optical properties of these TCO materials: (i) the crystal symmetry of the
oxides, including both the oxygen coordination and the long-range structural
anisotropy; (ii) the electronic configuration of the cation(s), specifically,
the type of orbital(s) -- , or -- which form the conduction band;
and (iii) the strength of the hybridization between the cation's states and the
p-states of the neighboring oxygen atoms. The results not only explain the
experimentally observed trends in the electrical conductivity in the
single-cation TCO, but also demonstrate that multicomponent oxides may offer a
way to overcome the electron localization bottleneck which limits the charge
transport in wide-bandgap main-group metal oxides. Further, the advantages of
aliovalent substitutional doping -- an alternative route to generate carriers
in a TCO host -- are outlined based on the electronic band structure
calculations of Sn, Ga, Ti and Zr-doped InGaZnO. We show that the
transition metal dopants offer a possibility to improve conductivity without
compromising the optical transmittance
Hopping versus bulk conductivity in transparent oxides: 12CaO - 7Al₂O₃
First-principles calculations of the mayenite-based oxide, [Ca12Al14O32]2+(2e-), reveal the mechanism responsible for its high conductivity. A detailed comparison of the electronic and optical properties of this material with those of the recently discovered transparent conducting oxide, H-doped UV-activated Ca12Al14O33, allowed us to conclude that the enhanced conductivity in [Ca12Al14O32]2+(2e-) is achieved by elimination of the Coulomb blockade of the charge carriers. This results in a transition from variable range-hopping behavior with a Coulomb gap in H-doped UV-irradiated Ca12Al14O33, to bulk conductivity in [Ca12Al14O32]2+(2e-). Further, the high degree of delocalization of the conduction electrons obtained in [Ca12Al14O32]2+(2e-) indicates that it cannot be classified as an electride, as originally suggested
Half-metallicity and efficient spin injection in AlN/GaN:Cr (0001) heterostructure
First-principles investigations of the structural, electronic and magnetic
properties of Cr-doped AlN/GaN (0001) heterostructures reveal that Cr
segregates into the GaN region, that these interfaces retain their important
half-metallic character and thus yield efficient (100 %) spin polarized
injection from a ferromagnetic GaN:Cr electrode through an AlN tunnel barrier -
whose height and width can be controlled by adjusting the Al concentration in
the graded bandgap engineered Al(1-x)Ga(x)N (0001) layers.Comment: submitted for publicatio
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