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At least 937 records · Page 52

Tensile strained Ge tunnel field-effect transistors: k · p material modeling and numerical device simulation

Group IV based tunnel field-effect transistors generally show lower on-current than III-V based devices because of the weaker phonon-assisted tunneling transitions in the group IV indirect bandgap materials. Direct tunneling in Ge, however, can be enhanced by strain engineering. In this work, we use a 30-band k · p method to calculate the band structure of biaxial tensile strained Ge and then extract the bandgaps and effective masses at Γ and L symmetry points in k-space, from which the parameters for the direct and indirect band-to-band tunneling (BTBT) models are determined. While transitions from the heavy and light hole valence bands to the conduction band edge at the L point are always bridged by phonon scattering, we highlight a new finding that only the light-hole-like valence band is strongly coupling to the conduction band at the Γ point even in the presence of strain based on the 30-band k · p analysis. By utilizing a Technology Computer Aided Design simulator equipped with the calculated band-to-band tunneling BTBT models, the electrical characteristics of tensile strained Ge point and line tunneling devices are self-consistently computed considering multiple dynamic nonlocal tunnel paths. The influence of field-induced quantum confinement on the tunneling onset is included. Our simulation predicts that an on-current up to 160 (260) μA/μm can be achieved along with on/off ratio > 10{sup 6} for V{sub DD} = 0.5 V by the n-type (p-type) line tunneling device made of 2.5% biaxial tensile strained Ge.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Experimentally driven atomistic model of 1,2 polybutadiene

We present an efficient method of combining wide angle neutron scattering data with detailed atomistic models, allowing us to perform a quantitative and qualitative mapping of the organisation of the chain conformation in both glass and liquid phases. The structural refinement method presented in this work is based on the exploitation of the intrachain features of the diffraction pattern and its intimate linkage with atomistic models by the use of internal coordinates for bond lengths, valence angles, and torsion rotations. Atomic connectivity is defined through these coordinates that are in turn assigned by pre-defined probability distributions, thus allowing for the models in question to be built stochastically. Incremental variation of these coordinates allows for the construction of models that minimise the differences between the observed and calculated structure factors. We present a series of neutron scattering data of 1,2 polybutadiene at the region 120–400 K. Analysis of the experimental data yields bond lengths for Cî—¸C and C î—» C of 1.54 Å and 1.35 Å, respectively. Valence angles of the backbone were found to be at 112° and the torsion distributions are characterised by five rotational states, a three-fold trans-skew± for the backbone and gauche± for the vinyl group. Rotational states of the vinyl group were found to be equally populated, indicating a largely atactic chan. The two backbone torsion angles exhibit different behaviour with respect to temperature of their trans population, with one of them adopting an almost all trans sequence. Consequently, the resulting configuration leads to a rather persistent chain, something indicated by the value of the characteristic ratio extrapolated from the model. We compare our results with theoretical predictions, computer simulations, RIS models and previously reported experimental results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Electronic states of NO{sub 2}-exposed H-terminated diamond/Al{sub 2}O{sub 3} heterointerface studied by synchrotron radiation photoemission and X-ray absorption spectroscopy

The energy band-lineup and the electronic structure of NO{sub 2}-exposed H-terminated diamond/Al{sub 2}O{sub 3} heterointerface have been investigated by synchrotron radiation photoemission and x-ray absorption near-edge structure (XANES) measurements. It is found that the energy band-lineup is stagger-type, so-called type-II, with its valence band discontinuity of as high as 3.9 eV and its conduction band discontinuity of 2.7 eV. The valence band maximum of the H-terminated diamond surface is positioned at Fermi level as a result of high-density hole accumulation on the diamond side. The XANES measurement has shown that the oxygen-derived interface state locates at about 1–3 eV above the Fermi level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Experimental determination of vacuum-level band alignments of SnS-based solar cells by photoelectron yield spectroscopy

Energy band offsets of SnS-based solar cell structure using various n-type semiconductors, such as CdS, SnS{sub 2}, In{sub 2}S{sub 3}, ZnIn{sub 2}Se{sub 4}, ZnO, and Mg{sub 0.3}In{sub 0.7}O, are evaluated by photoelectron yield spectroscopy. The valence band discontinuities are estimated to be 1.6 eV for both SnS/CdS and SnS/SnS{sub 2}, 0.9 eV for SnS/In{sub 2}S{sub 3}, 1.7 eV for SnS/ZnIn{sub 2}Se{sub 4}, and 1.8 eV for both SnS/ZnO and SnS/Mg{sub 0.3}Zn{sub 0.7}O. Using the valence band discontinuity values and the corresponding energy bandgaps of the layers, energy band diagrams are developed. This study implied a type-I heterostructure, appropriate for SnS-based solar cell, for the ZnIn{sub 2}Se{sub 4} or Mg{sub x}Zn{sub 1−x}O (0 ≤ x ≤ 0.3) interface and type-II for other junctions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Structural, optical, and magnetic properties of (Co, Cu)-codoped ZnO films with different Co concentrations

Zn{sub 0.99-x}Co{sub x}Cu{sub 0.01}O films with different Co concentrations from 0% to 20% were fabricated by a sol-gel method. Moderate Co doping is found to improve the surface uniformity and crystal quality of the films, and causes a redshift of the band edge of Zn(Co,Cu) films. X-ray photoelectron spectroscopy reveals that the introduction of Co ions causes the valence state of Cu to change from +2 to +1; while at Co concentrations lower than 10%, the Co exists in the +2 valence state. Strong blue emission at ∼420 and 440 nm are observed, decreasing with increasing Co concentration, but becoming strong again as the concentration is increased to 20%. Enhanced room-temperature ferromagnetism is observed for the (Co, Cu)-codoped ZnO films at Co concentrations lower than 10%. These interesting magnetic properties are explained based on charge transfer, together with the defect-related model for ferromagnetism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Investigation of crystalline and electronic band alignment properties of GaP/Ge(111) heterostructure

Gallium phosphide (GaP) epitaxial layer and nanostructures are grown on n-Ge(111) substrates using metal organic vapour phase epitaxy. It is confirmed by high resolution x-ray diffraction measurements that the layer is highly crystalline and oriented with the coexistence of two domains, i.e., GaP(111)A and GaP(111)B, with an angle of 60° between them due to the formation of a wurtzite monolayer at the interface. The valence band offset between GaP and Ge is 0.7 ± 0.1 eV as determined from the valence band onsets and from Kraut's method. A band alignment diagram for GaP/Ge/GeOx is also constructed which can be used to design monolithic optoelectronic integrated circuits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Revealing the atomic and electronic structure of a SrTiO{sub 3}/LaNiO{sub 3}/SrTiO{sub 3} heterostructure interface

The atomic structures of SrTiO{sub 3} (STO)/LaNiO{sub 3} (LNO)/STO heterostructure interfaces were investigated by spherical aberration-corrected (C{sub S}) (scanning) transmission electron microscopy. Atomic displacement and lattice distortion measurements and electron energy loss spectroscopy (EELS) were used to quantitatively analyze the distortion of the interfacial octahedra and the bond length at the interfaces. Combined with high-resolution transmission electron microscopy (HRTEM) and scanning transmission electron microscopy analyses, two distinct interfacial atomic terminating layers are unambiguously determined. Ensuing quantitative HRTEM measurements revealed that the Ni-O bond length in the interfacial octahedral is elongated at the bottom interface (–NiO{sub 2}-SrO–). Atomic displacement shows structural relaxation effects when crossing the interfaces and lattice distortions across the interface is more pronounced in LNO than in STO. The Ti/O atomic ratio, La and Ti relative atomic ratio as derived by EELS quantification indicate non-stoichiometric composition at the interfaces. Distinct fine structures of Ti-L{sub 2,3} edge and O-K edge at the bottom and top interfaces are observed. By comparison, we are able to estimate Ti valency at both interfaces. Combining the structural distortions and Ti valency, the polar discontinuity and charge transfer at the interfaces are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Theoretical performance of solar cell based on mini-bands quantum dots

The tremendous amount of research in solar energy is directed toward intermediate band solar cell for its advantages compared with the conventional solar cell. The latter has lower efficiency because the photons have lower energy than the bandgap energy and cannot excite mobile carriers from the valence band to the conduction band. On the other hand, if mini intermediate band is introduced between the valence and conduction bands, then the smaller energy photons can be used to promote charge carriers transfer to the conduction band and thereby the total current increases while maintaining a large open circuit voltage. In this article, the influence of the new band on the power conversion efficiency for structure of quantum dots intermediate band solar cell is theoretically investigated and studied. The time-independent Schrödinger equation is used to determine the optimum width and location of the intermediate band. Accordingly, achievement of a maximum efficiency by changing the width of quantum dots and barrier distances is studied. Theoretical determination of the power conversion efficiency under the two different ranges of QD width is presented. From the obtained results, the maximum power conversion efficiency is about 70.42%. It is carried out for simple cubic quantum dot crystal under fully concentrated light. It is strongly dependent on the width of quantum dots and barrier distances.

14 SOLAR ENERGY↗

A theoretical analysis of the optical absorption properties in one-dimensional InAs/GaAs quantum dot superlattices

We present theoretical investigations of miniband structures and optical properties of InAs/GaAs one-dimensional quantum dot superlattices (1D-QDSLs). The calculation is based on the multi-band k·p theory, including the conduction and valence band mixing effects, the strain effect, and the piezoelectric effect; all three effects have periodic boundary conditions. We find that both the electronic and optical properties of the 1D-QDSLs show unique states which are different from those of well known single quantum dots (QDs) or quantum wires. We predict that the optical absorption spectra of the 1D-QDSLs strongly depend on the inter-dot spacing because of the inter-dot carrier coupling and changing strain states, which strongly influence the conduction and valence band potentials. The inter-miniband transitions form the absorption bands. Those absorption bands can be tuned from almost continuous (closely stacked QD case) to spike-like shape (almost isolated QD case) by changing the inter-dot spacing. The polarization of the lowest absorption peak for the 1D-QDSLs changes from being parallel to the stacking direction to being perpendicular to the stacking direction as the inter-dot spacing increases. In the case of closely stacked QDs, in-plane anisotropy, especially [110] and [11{sup ¯}0] directions also depend on the inter-dot spacing. Our findings and predictions will provide an additional degree of freedom for the design of QD-based optoelectronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Quantum conductance of zigzag graphene oxide nanoribbons

The electronic properties of zigzag graphene oxide nanoribbons (ZGOR) are presented. The results show interesting behaviors which are considerably different from the properties of the perfect graphene nanoribbons (GNRs). The theoretical methods include a Huckel-tight binding approach, a Green's function methodology, and the Landauer formalism. The presence of oxygen on the edge results in band bending, a noticeable change in density of states and thus the conductance. Consequently, the occupation in the valence bands increase for the next neighboring carbon atom in the unit cell. Conductance drops in both the conduction and valence band regions are due to the reduction of allowed k modes resulting from band bending. The asymmetry of the energy band structure of the ZGOR is due to the energy differences of the atoms. The inclusion of a foreign atom's orbital energies changes the dispersion relation of the eigenvalues in energy space. These novel characteristics are important and valuable in the study of quantum transport of GNRs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Effect of the V{sub As}V{sub Ga} complex defect doping on properties of the semi-insulating GaAs

The different position V{sub As}V{sub Ga} cluster defect doping in semi-insulating (SI) GaAs has been studied by first-principles calculation based on hybrid density functional theory. Our calculated results show that EL6 level is formed due to the V{sub As}V{sub Ga} complex defect, which is very close to the experimental result. It provides the explanation of the absorption of laser with the wavelength beyond in semi-insulating GaAs. The formation energy of V{sub As}V{sub Ga} complex defect is found to decrease from surface to interior gradually. The conduction band minima and valence band maxima of GaAs (001) surface with the V{sub As}V{sub Ga} complex defect are all located at Γ point, and some defect levels are produced in the forbidden band. In contrast, the conduction band minima and valence band maxima of GaAs with the interior V{sub As}V{sub Ga} complex defect are not located at the same k-point, so it might involve the change of momentum in the electron transition process. The research will help strengthen the understanding of photoelectronic properties and effectively guide the preparation of the SI-GaAs materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Quantitative analysis of anisotropic magnetoresistance in Co{sub 2}MnZ and Co{sub 2}FeZ epitaxial thin films: A facile way to investigate spin-polarization in half-metallic Heusler compounds

Anisotropic magnetoresistance (AMR) effect has been systematically investigated in various Heusler compounds Co{sub 2}MnZ and Co{sub 2}FeZ (Z = Al, Si, Ge, and Ga) epitaxial films and quantitatively summarized against the total valence electron number N{sub V}. It was found that the sign of AMR ratio is negative when N{sub V} is between 28.2 and 30.3, and turns positive when N{sub V} becomes below 28.2 and above 30.3, indicating that the Fermi level (E{sub F}) overlaps with the valence or conduction band edges of half-metallic gap at N{sub V} ∼ 28.2 or 30.3, respectively. We also find out that the magnitude of negative AMR ratio gradually increases with shifting of E{sub F} away from the gap edges, and there is a clear positive correlation between the magnitude of negative AMR ratio and magnetoresistive output of the giant magnetoresistive devices using the Heusler compounds. This indicates that AMR can be used as a facile way to optimize a composition of half-metallic Heusler compounds having a high spin-polarization at room temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Band alignment of HfO{sub 2}/In{sub 0.18}Al{sub 0.82}N determined by angle-resolved x-ray photoelectron spectroscopy

The band-alignment of atomic layer deposited (ALD)-HfO{sub 2}/In{sub 0.18}Al{sub 0.82}N was studied by high resolution angle-resolved X-ray photoelectron spectroscopy measurements. The band bending near the HfO{sub 2}/In{sub 0.18}Al{sub 0.82}N interface was investigated, and the potential variation across the interface was taken into account in the band alignment calculation. It is observed that the binding energies for N 1s and Al 2p in In{sub 0.18}Al{sub 0.82}N decreases and the corresponding extracted valence band offsets increases with increasing θ (i.e., closer to the HfO{sub 2}/In{sub 0.18}Al{sub 0.82}N interface), as a result of an upward energy band bending towards the HfO{sub 2}/In{sub 0.18}Al{sub 0.82}N interface. The resultant valence band offset and the conduction band offset for the ALD-HfO{sub 2}/In{sub 0.18}Al{sub 0.82}N interface calculated was found to be 0.69 eV and 1.01 eV, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

On the nature of the Mn-related states in the band structure of (Ga,Mn)As alloys via probing the E{sub 1} and E{sub 1} + Δ{sub 1} optical transitions

The dilute (Ga,Mn)As became a model ferromagnetic semiconductor, however there is still a disagreement on the source of its magnetism. In this paper, we verify the ellipsometric results and compare them with more precise photoreflectance method, which gives an important insight into the interaction of the Mn-related states with the ones of GaAs valence band. No spectral shifts observed for the E{sub 1} and E{sub 1} + Δ{sub 1} interband transitions in highly doped and annealed (Ga,Mn)As epitaxial layers indicate that the coupling between a detached Mn impurity band and the valence band does not occur. Our findings are supported by the characterizations of the (Ga,Mn)As epitaxial layers with the high resolution transmission electron microscopy and magnetization measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Direct observation of the structural and electronic changes of Li{sub 2}MnO{sub 3} during electron irradiation

This study focuses on the effects of electron beam induced irradiation to the layered oxide Li{sub 2}MnO{sub 3}. Aberration-corrected scanning transmission electron microscopy and electron energy loss spectroscopy are used to characterize structural and electronic transitions in the material during irradiation, with a focus on changes in Mn valence and O content. This truly in situ irradiation allows for specific particle tracking, dose quantification, and real-time observation, while demonstrating many parallels to the oxide's structure evolution observed during electrochemical cycling. Furthermore, it is demonstrated that typical imaging conditions are not severe enough to induce damage to the pristine oxide.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Investigation on the negative bias illumination stress-induced instability of amorphous indium-tin-zinc-oxide thin film transistors

The quantitative analysis of mechanism on negative bias illumination stress (NBIS)-induced instability of amorphous indium-tin-zinc-oxide thin-film transistor (TFT) was suggested along with the effect of equivalent oxide thickness (EOT) of gate insulator. The analysis was implemented through combining the experimentally extracted density of subgap states and the device simulation. During NBIS, it was observed that the thicker EOT causes increase in both the shift of threshold voltage and the variation of subthreshold swing as well as the hump-like feature in a transfer curve. We found that the EOT-dependence of NBIS instability can be clearly explicated with the donor creation model, in which a larger amount of valence band tail states is transformed into either the ionized oxygen vacancy V{sub O}{sup 2+} or peroxide O{sub 2}{sup 2−} with the increase of EOT. It was also found that the V{sub O}{sup 2+}-related extrinsic factor accounts for 80%–92% of the total donor creation taking place in the valence band tail states while the rest is taken by the O{sub 2}{sup 2–} related intrinsic factor. The ratio of extrinsic factor compared to the total donor creation also increased with the increase of EOT, which could be explained by more prominent oxygen deficiency. The key founding of our work certainly represents that the established model should be considered very effective for analyzing the instability of the post-indium-gallium-zinc-oxide (IGZO) ZnO-based compound semiconductor TFTs with the mobility, which is much higher than those of a-IGZO TFTs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Investigation of deep-level defects in Cu(In,Ga)Se{sub 2} thin films by a steady-state photocapacitance method

The properties of defect levels located 0.8 eV above the valence band in Cu(In{sub 1−x},Ga{sub x})Se{sub 2} thin films were investigated by a steady-state photocapacitance method. When illuminated by light with a photon energy of 0.8 eV at 60 K, a fast increase, followed by a slow increase, was observed in the photocapacitance transients of all samples. Upon being re-exposed, samples with a low bandgap energy showed a slow decrease in photocapacitance transients. These observations were interpreted using a configuration coordinate model assuming two states for the 0.8 eV defect: a stable state D and its metastable state D* with a large lattice relaxation. The difference in the evolution mechanisms of the photocapacitance transients was attributed to the difference in the optical transition of carriers between the two states of the 0.8 eV defect and the valence and conduction bands.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

An accurate potential energy surface for the F + H{sub 2} → HF + H reaction by the coupled-cluster method

A three dimensional potential energy surface for the F + H{sub 2} → HF + H reaction has been computed by the spin unrestricted coupled cluster method with singles, doubles, triples, and perturbative quadruples [UCCSDT(2){sub Q}] using the augmented correlation-consistent polarised valence quadruple zeta basis set for the fluorine atom and the correlation-consistent polarised valence quadruple zeta basis set for the hydrogen atom. All the calculations are based on the restricted open-shell Hartree-Fock orbitals, together with the frozen core approximations, and the UCCSD(T)/complete basis set (CBS) correction term was included. The global potential energy surface was calculated by fitting the sampled ab initio points without any scaling factor for the correlation energy part using a neutral network function method. Extensive dynamics calculations have been carried out on the potential energy surface. The reaction rate constants, integral cross sections, product rotational states distribution, and forward and backward scattering as a function of collision energy of the F + HD → HF + D, F + HD → DF + H, and F + H{sub 2} reaction, were calculated by the time-independent quantum dynamics scattering theory using the new surface. The satisfactory agreement with the reported experimental observations previously demonstrates the accuracy of the new potential energy surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗