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At least 793 records · Page 44

Electronic structures and formation energies of pentavalent-ion-doped SnO{sub 2}: First-principles hybrid functional calculations

We studied the electronic properties and relative thermodynamic stability of several pentavalent-ion (Ta, Nb, P, Sb, and I) doped SnO{sub 2} systems using first-principles hybrid density functional theory calculations, in order to evaluate their potential as transparent conducting oxides (TCOs). I-doped SnO{sub 2}, though conductive, shows a narrowed optical band gap with respect to the undoped system due to the formation of gap states above the valence band. Nb-doped SnO{sub 2} forms localized impurity states below the conduction band bottom, suggesting that the Nb dopant exists as an Nb{sup 4+}-like cation, which is consistent with the recent experimental finding of the formation of the impurity level below the conduction band bottom [Appl. Phys. Express 5, 061201 (2012)]. Ta- and Sb-doped SnO{sub 2} display n-type conductivity, high charge carrier density, and widened optical band gap. P-doped SnO{sub 2} shows similar n-type electronic properties with that of Sb- and Ta-doped systems, and thus P-doped SnO{sub 2} is proposed as a promising candidate TCO for further experimental validation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Ni and Se co-doping increases the power factor and thermoelectric performance of CoSbS

In this paper, we present a new investigation on paracostibite (CoSbS), a potential thermoelectric material for power generation in the intermediate temperature range (700–900 K) consisting of earth abundant elements. We report an improved synthesis of single phase materials of Co 1–x Ni x SbS 1–y Se y (x = 0–0.07, y = 0–0.09) using vacuum melting and annealing followed by SPS processing. The effects of Ni and Se co-doping on the electronic and thermal transport properties of CoSbS were investigated. Doping with Ni on the Co site increases the carrier concentration and moves the Fermi level deep into the conduction band, producing an enhanced power factor. First-principles electronic band structure calculations indicate a multi valley nature of the conduction band where Ni doping leads to n-type behaviour and a sharp increase of the density of states effective mass, enhancing the Seebeck coefficient. Unlike the Ni doping which has little effect on thermal transport, alloying Se on the S site intensifies the alloying scattering resulting in a lower lattice thermal conductivity of 2.4 W m –1 K –1 at 900 K for Co 0.93 Ni 0.07 SbS 0.93 Se 0.07 . Alloying Se on the S site of the structure further boosts the power factor to 22 μW cm –1 K –2 and leads to a maximum ZT of 0.58 at 900 K, which is the best ZT value achieved in the system.

36 MATERIALS SCIENCE↗

Influence of Al doping concentration on the opto-electronic chattels of SnS thin films readied by NSP

Herein, we limelight the key features of SnS thin films coated by spray pyrolysis process with different Al doping concentrations. The SnS thin films coated with different Al concentration (0, 2, 4, 6 at wt%) were characterized by various techniques. Structural parameters studied by XRD data revealed that all the prepared films were orthorhombic crystal structure with (111) as a preferential direction. Raman spectroscopy showed the presence of Ag, B{sub 1g}, B{sub 2g}, and B{sub 3g} vibration modes at their corresponding wave numbers. Concentration dependent granular change of Al:SnS films were shown by AFM images. The presence of Sn, S and Al element without any other impurities was confirmed through EDAX picture. UV studies revealed the shrinkage of band gap from 1.97 to 1.72 eV on increasing the Al doping concentration from 0% to 4 at wt%. Room temperature PL showed a high intense red shift, as emission observed at 722 nm for 4% of Al doped SnS thin film. Hall measurements exhibited p-type conducting nature of undoped and Al doped SnS films. The films showed a lowest resistivity of 2.695×10{sup −1} Ω cm for 4 at wt% Al doping concentration. 0.093% efficiency was obtained for the solar cell device fabricated by 4 at wt% of Al doped SnS thin film.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Characteristics of infrared photodetectors produced by radiation doping.

High-energy electrons (approximately 7 MeV) were used to radiation-dope extrinsic silicon. Both n- and p-type silicon photodetectors were fabricated using this doping technique. The 500 K blackbody responsivity, spectral response, and peak detectivity were determined for these devices. The peak detectivity values measured were 4.8 Gm Hz to the 1/2 power per W at 2.15 microns for 0.1-ohm-cm n-type devices and 3.7 Gm Hz to the 1/2 power per W at 40 microns for 10-ohm-cm p-type detectors. A comparison of the thermally generated background majority carrier concentration for radiation-doped and conventional impurity-doped detectors is made.

Gross, C.↗

Structure and magnetic properties of Fe doped In{sub 2}O{sub 3} thin films prepared by electron beam evaporation

Pure and Fe (7 at.%) doped In{sub 2}O{sub 3} thin films were grown onto the glass substrates by electron beam evaporation technique. The structural and magnetic properties of the pure and Fe doped In{sub 2}O{sub 3} thin films have been studied. The undoped and Fe doped In{sub 2}O{sub 3} thin films shown ferromagnetic property at room temperature. A magnetization of 24 emu/cm{sup 3} was observed for pure In{sub 2}O{sub 3} thin films. The magnetization of 38.23 emu/cm{sup 3} was observed for the Fe (7 at.%) doped In{sub 2}O{sub 3} thin films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Valence Disproportionation of GeS in the PbS Matrix Forms Pb 5 Ge 5 S 12 Inclusions with Conduction Band Alignment Leading to High n-Type Thermoelectric Performance

Converting waste heat into useful electricity using solid-state thermoelectrics has a potential for enormous global energy savings. Lead chalcogenides are among the most prominent thermoelectric materials, whose performance decreases with an increase in chalcogen amounts (e.g., PbTe>PbSe>PbS). Herein, we demonstrate the simultaneous optimization of the electrical and thermal transport properties of PbS-based compounds by alloying with GeS. The addition of GeS triggers a complex cascade of beneficial events as follows: Ge 2+ substitution in Pb 2+ and discordant off-center behavior; formation of Pb 5 Ge 5 S 12 as stable second phase inclusions through valence disproportionation of Ge 2+ to Ge0 and Ge 4+ . PbS and Pb 5 Ge 5 S 12 exhibit good conduction band energy alignment that preserves the high electron mobility; the formation of Pb 5 Ge 5 S 12 increases the electron carrier concentration by introducing S vacancies. Sb doping as the electron donor produces a large power factor and low lattice thermal conductivity (κ lat ) of ~0.61 Wm -1 K -1 . The highest performance was obtained for the 14% GeS-alloyed samples, which exhibited an increased room temperature electron mobility of ~121 cm 2 V -1 s -1 for 3 × 10 19 cm -3 carrier density, and a ZT, of 1.32 at 923 K. This is ~ 55% greater that the corresponding Sb-doped PbS sample and is one of the highest reported for the n-type PbS system. Moreover, the average ZT (ZT avg ) of ~0.76 from 400 to 923 K is the highest for PbS-based systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electron scattering mechanisms in fluorine-doped SnO{sub 2} thin films

Polycrystalline fluorine-doped SnO{sub 2} (FTO) thin films have been grown by ultrasonic spray pyrolysis on glass substrate. By varying growth conditions, several FTO specimens have been deposited and the study of their structural, electrical, and optical properties has been carried out. By systematically investigating the mobility as a function of carrier density, grain size, and crystallite size, the contribution of each physical mechanism involved in the electron scattering has been derived. A thorough comparison of experimental data and calculations allows to disentangle these different mechanisms and to deduce their relative importance. In particular, the roles of extended structural defects such as grain or twin boundaries as revealed by electron microscopy or x-ray diffraction along with ionized impurities are discussed. As a consequence, based on the quantitative analysis presented here, an experimental methodology leading to the improvement of the electro-optical properties of FTO thin films is reported. FTO thin films assuming an electrical resistivity as low as 3.7 · 10{sup −4} Ω cm (square sheet resistance of 8 Ω/◻) while retaining good transmittance up to 86% (including substrate effect) in the visible range have been obtained.

36 MATERIALS SCIENCE↗

Surface electronic structure for various surface preparations of Nb-doped SrTiO{sub 3} (001)

High-resolution angle-resolved photoemission spectroscopy (ARPES) was used to study the surface electronic structure of Nb-doped SrTiO{sub 3} (STO) single crystals prepared using a variety of surface preparations. ARPES measurements show that simple degreasing with subsequent anneal in vacuum is not an adequate surface preparation of STO, rather, preparations consisting of etching with buffered HF or HCl, and to a lesser extent, simple water leaching resulted in surfaces with much less disorder. A non-dispersing, mid-gap state was found ∼800 meV above the top of the valence band for samples which underwent etching. This mid-gap state is not present for vacuum-annealed and water-leached samples, as well as for STO thin films grown using molecular beam epitaxy. Theoretical modeling using density functional theory suggests that this mid-gap state is not related to the SrO- and TiO{sub 2}-terminated surfaces, but rather, is due to a partial hydrogenation of the STO surface that occurs during etching.

36 MATERIALS SCIENCE↗

Ab initio study on the effect of structural relaxation on the electronic and optical properties of P-doped Si nanocrystals

In contrast to the conventional doping of bulk silicon (Si), the doping of Si nanocrystals (NCs) that are often smaller than 5 nm in diameter may lead to serious structural changes. Since the electronic and optical properties of Si NCs are intimately associated with their structures, it is critical to understand how doping impacts the structures of Si NCs. By means of ab initio calculation we now compare 1.4 nm phosphorus (P)-doped Si NCs without structural relaxation and those with structural relaxation. Structural changes induced by structural relaxation are manifested by the stretching and compressing of bonds and apparent variations in bond angles. With the increase of the concentration of P structural changes induced by structural relaxation become more serious. It is found that structural relaxation makes differences in the energy-level schemes of P-doped Si NCs. Structural relaxation also causes the binding energy of an electron in a P-doped Si NC to more significantly increase as the concentration of P increases. With the increase of the concentration of P structural relaxation leads to more pronounced changes in the optical absorption of P-doped Si NCs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Microscopic evolution of doped Mott insulators from polaronic metal to Fermi liquid

From polarons to a Fermi liquid Superconductivity in the cuprates emerges by doping an antiferromagnetic “parent” state with holes or electrons. With increased doping, antiferromagnetism gives way to unconventional superconductivity, and the system eventually becomes a Fermi liquid. Koepsell et al . simulated this progression using cold, strongly interacting lithium-6 atoms trapped in an optical lattice. Although the equivalent ordered phases are not yet reachable at the experimentally available temperatures, the researchers were able to measure multipoint spin and hole correlations over a wide range of hole doping. The evolution of these correlators with doping revealed a crossover from a polaronic regime to a Fermi liquid. —JS

Science & Technology - Other Topics↗

Charge carrier transport and separation in pristine and nitrogen-doped graphene nanowiggle heterostructures

Electronic structure methods are combined into a multiscale framework to investigate the electronic transport properties of recently synthesized pristine and nitrogen-doped graphene nanowiggles and their heterojunctions deposited on a substrate. The real-space Kubo-Greenwood transport calculations reveal that charge carrier mobilities reach values up to 1,000 cm 2 V –1 s –1 as long as the amount of substrate impurities is sufficiently low. Owing to their type-II band alignment, atomically precise heterostructures between pristine and N-doped graphene nanowiggles are predicted to be excellent candidates for charge carrier separation devices with potential in photoelectric and photocatalytic water splitting applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Atomic structures and electronic properties of 2H-NbSe{sub 2}: The impact of Ti doping

Layered transition metal dichalcogenides have aroused renewed interest as electronic materials, yet their electronic performances could be modified by chemical doping. Here, we perform a systematic first-principles calculation to investigate the effect of Ti doping on atomic structure and electronic properties of the 2H-NbSe{sub 2}. We consider a total of three possible Ti-doping models and find that both the substitution and intercalated models are chemically preferred with the intercalation model being more favorable than the substitution one. Structural analyses reveal a slight lattice distortion triggered by Ti doping, but the original structure of 2H-NbSe{sub 2} is maintained. We also observe an expansion of c axis in the substituted model, which is attributed to the reduced van der Waals interaction arising from the increased Se-Se bond length. Our calculations also predict that the electron transport properties can be enhanced by the Ti doping, especially for the Ti-intercalated 2H-NbSe{sub 2}, which should be beneficial for the realization of superconductivity. Furthermore, the covalence element is found in the Ti-Se bonds, which is ascribed to the hybridization of Ti 3d and Se 4p orbitals. The findings indicate that doping of transition metals can be regarded as a useful way to tailor electronic states so as to improve electron transport properties of 2H-NbSe{sub 2}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Electron Paramagnetic Resonance and X-ray Diffraction of Boron- and Phosphorus-Doped Nanodiamonds

Powders of boron- and phosphorus-doped detonation nanodiamonds and sintered pellets of non-doped nanodiamond powders were studied using electron paramagnetic resonance and x-ray diffraction. Doping of detonation nanodiamond crystals with boron and phosphorus was demonstrated to be possible. These methods could be used to diagnose diamond nanocrystals doped during shock-wave synthesis.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Ab Initio Study of Electronic and Magnetic Properties in ZnO-Doped and Co-doped by Vanadium and Silver

Based upon the ab initio of spin density functional calculation, the electronic and magnetic properties of Zn{sub 1−x}M{sub x}O (M = Ag or V) and Zn{sub 1−x−y}A{sub x}B{sub y}O (A = V; B = Ag) are investigated, using the Korringa-Kohn-Rostoker (KKR) method coupled with the coherent potential approximation (CPA). The total and partial densities of state are calculated. The effect of concentration values in Zn{sub 1−x}V{sub x}O and Zn{sub 1−x−y}V{sub x}Ag{sub y}O are deduced. Moreover, the magnetic disorder local moment (DLM) and the total energy are obtained for different concentration values of doped and co-doped zinc oxide (ZnO).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Complementary Barrier Infrared Detector (CBIRD) Contact Methods

The performance of the CBIRD detector is enhanced by using new device contacting methods that have been developed. The detector structure features a narrow gap adsorber sandwiched between a pair of complementary, unipolar barriers that are, in turn, surrounded by contact layers. In this innovation, the contact adjacent to the hole barrier is doped n-type, while the contact adjacent to the electron barrier is doped p-type. The contact layers can have wider bandgaps than the adsorber layer, so long as good electrical contacts are made to them. If good electrical contacts are made to either (or both) of the barriers, then one could contact the barrier(s) directly, obviating the need for additional contact layers. Both the left and right contacts can be doped either n-type or ptype. Having an n-type contact layer next to the electron barrier creates a second p-n junction (the first being the one between the hole barrier and the adsorber) over which applied bias could drop. This reduces the voltage drop over the adsorber, thereby reducing dark current generation in the adsorber region.

Ting, David Z.↗

N-Type delta Doping of High-Purity Silicon Imaging Arrays

A process for n-type (electron-donor) delta doping has shown promise as a means of modifying back-illuminated image detectors made from n-doped high-purity silicon to enable them to detect high-energy photons (ultraviolet and x-rays) and low-energy charged particles (electrons and ions). This process is applicable to imaging detectors of several types, including charge-coupled devices, hybrid devices, and complementary metal oxide/semiconductor detector arrays. Delta doping is so named because its density-vs.-depth characteristic is reminiscent of the Dirac delta function (impulse function): the dopant is highly concentrated in a very thin layer. Preferably, the dopant is concentrated in one or at most two atomic layers in a crystal plane and, therefore, delta doping is also known as atomic-plane doping. The use of doping to enable detection of high-energy photons and low-energy particles was reported in several prior NASA Tech Briefs articles. As described in more detail in those articles, the main benefit afforded by delta doping of a back-illuminated silicon detector is to eliminate a "dead" layer at the back surface of the silicon wherein high-energy photons and low-energy particles are absorbed without detection. An additional benefit is that the delta-doped layer can serve as a back-side electrical contact. Delta doping of p-type silicon detectors is well established. The development of the present process addresses concerns specific to the delta doping of high-purity silicon detectors, which are typically n-type. The present process involves relatively low temperatures, is fully compatible with other processes used to fabricate the detectors, and does not entail interruption of those processes. Indeed, this process can be the last stage in the fabrication of an imaging detector that has, in all other respects, already been fully processed, including metallized. This process includes molecular-beam epitaxy (MBE) for deposition of three layers, including metallization. The success of the process depends on accurate temperature control, surface treatment, growth of high-quality crystalline silicon, and precise control of thicknesses of layers. MBE affords the necessary nanometer- scale control of the placement of atoms for delta doping. More specifically, the process consists of MBE deposition of a thin silicon buffer layer, the n-type delta doping layer, and a thin silicon cap layer. The n dopant selected for initial experiments was antimony, but other n dopants as (phosphorus or arsenic) could be used. All n-type dopants in silicon tend to surface-segregate during growth, leading to a broadened dopant-concentration- versus-depth profile. In order to keep the profile as narrow as possible, the substrate temperature is held below 300 C during deposition of the silicon cap layer onto the antimony delta layer. The deposition of silicon includes a silicon- surface-preparation step, involving H-termination, that enables the growth of high-quality crystalline silicon at the relatively low temperature with close to full electrical activation of donors in the surface layer.

Blacksberg, Jordana↗

Graphene-based modulation-doped superlattice structures

The electronic transport properties of graphene-based superlattice structures are investigated. A graphene-based modulation-doped superlattice structure geometry is proposed consisting of periodically arranged alternate layers: InAs/graphene/GaAs/graphene/GaSb. The undoped graphene/GaAs/graphene structure displays a relatively high conductance and enhanced mobilities at increased temperatures unlike the modulation-doped superlattice structure, which is more steady and less sensitive to temperature and the robust electrical tunable control on the screening length scale. The thermionic current density exhibits enhanced behavior due to the presence of metallic (graphene) monolayers in the superlattice structure. The proposed superlattice structure might be of great use for new types of wide-band energy gap quantum devices.

36 MATERIALS SCIENCE↗

Electronic and magnetic properties of iron doped zirconia: Theory and experiment

We systematically investigated, both theoretically and experimentally, Zr{sub 1−x}Fe{sub x}O{sub 2−y} ranging from diluted (x ≈ 0.05) up to large (x ≈ 0.25) Fe concentration. By atomic layer deposition, we grew thin films of high-κ zirconia in cubic phase with Fe uniformly distributed in the film, as proven by time of flight secondary ion mass spectrometry and transmission electron microscopy measurements. Iron is in Fe{sup 3+} oxidation state suggesting the formation of oxygen vacancies with y concentration close to x/2. By ab-initio simulations, we studied the phase diagram relating the stability of monoclinic vs. tetragonal phase as a function of Fe doping and film thickness: the critical thickness at which the pure zirconia is stabilized in the tetragonal phase is estimated ranging from 2 to 6 nm according to film morphology. Preliminary results by X-ray magnetic circular dichroism and alternating gradient force magnetometry are discussed in comparison to ab initio data enlightening the role of oxygen vacancies in the magnetic properties of the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗