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At least 595 records · Page 33

Effect of thallium doping on the mobility of electrons in Bi{sub 2}Se{sub 3} and holes in Sb{sub 2}Te{sub 3}

The Shubnikov–de Haas effect and the Hall effect in n-Bi{sub 2–x}Tl{sub x}Se{sub 3} (x = 0, 0.01, 0.02, 0.04) and p-Sb{sub 2–x}Tl{sub x}Te{sub 3} (x = 0, 0.005, 0.015, 0.05) single crystals are studied. The carrier mobilities and their changes upon Tl doping are calculated by the Fourier spectra of oscillations. It is found shown that Tl doping decreases the electron concentration in n-Bi{sub 2–x}Tl{sub x}Se{sub 3} and increases the electron mobility. In p-Sb{sub 2–x}Tl{sub x}Te{sub 3}, both the hole concentration and mobility decrease upon Tl doping. The change in the crystal defect concentration, which leads to these effects, is discussed.

36 MATERIALS SCIENCE↗

Delocalized polaron and Burstein-Moss shift induced by Li in α–V 2 O 5 : A DFT + DMFT study

For this work, we performed density functional theory (DFT)+U and dynamical mean field theory (DMFT) calculations with a continuous-time quantum Monte Carlo impurity solver to investigate the electronic properties of V 2 O 5 and Li x V 2 O 5 (x = 0.125 and 0.25). Pristine V 2 O 5 is a charge-transfer insulator with strong O p–V d hybridization, and it exhibits a large band gap (E gap ) as well as a nonzero conduction-band (CB) gap.We show that the band gap, the number of d electrons of vanadium, N d , and the CB gap for V 2 O 5 obtained from our DMFT calculations are in excellent agreement with the experimental values. While the DFT +U approach replicates the experimental band gap, it overestimates the value of N d and underestimates the CB gap. In the presence of low Li doping, the electronic properties of V 2 O 5 are mainly driven by a polaronic mechanism, and electron spin resonance and electron nuclear double resonance spectroscopies observed the coexistence of free and bound polarons. Notably, our DMFT results identify both polaron types, with the bound polaron being energetically preferred, while the DFT +U method only predicts the free polaron. Our DMFT analysis also reveals that increased Li doping leads to electron filling in the conduction band, shifting the Fermi level. This result is consistent with the observed Burstein-Moss shift upon enhanced Li doping, and we thus demonstrate that the DFT + DMFT approach can be used for an accurate and realistic description of strongly correlated materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Electron mobility and drift velocity in selectively doped InAlAs/InGaAs/InAlAs heterostructures

An increase in the electron mobility and drift velocity in high electric fields in quantum wells of selectively doped InAlAs/InGaAs/InAsAs heterostructures is obtained experimentally via controlling the composition of semiconductors forming the interface. The electron mobility at the interface in the In{sub 0.8}Ga{sub 0.2}As/In{sub 0.7}Al{sub 0.3}As metamorphic structure with a high molar fraction of In (0.7-0.8) is as high as 12.3 Multiplication-Sign 10{sup 3} cm{sup 2} V{sup -1} s{sup -1} at room temperature. An increase in the electron mobility by a factor of 1.1-1.4 is attained upon the introduction of thin (1-3 nm) InAs layers into a quantum well of selectively doped In{sub 0.53}Ga{sub 0.47}As/In{sub 0.52}Al{sub 0.48}As heterostructures. A maximal drift velocity attains 2.5 Multiplication-Sign 10{sup 7} cm/s in electric fields of 2-5 kV/cm. The threshold field F{sub th} for the intervalley {Gamma}-L electron transfer (the Gunn effect) in the InGaAs quantum well is higher than in the bulk material by a factor of 2.5-3. The effect of two- to threefold decrease in the threshold field F{sub th} in the InGaAs quantum well is established upon increasing the molar fraction of In in the InAlAs barrier, as well as upon the introduction of thin InAs inserts into the InGaAs quantum well.

36 MATERIALS SCIENCE↗

Correlating optical infrared and electronic properties of low tellurium doped GaSb bulk crystals

Control over the Te doping concentration is especially challenging in the mass-production of optically transparent, high-resistivity Te-doped GaSb crystals. Driven by the necessity to perform fast, robust, and non-destructive quality control of the Te doping homogeneity of the optically transparent large-diameter GaSb wafers, we correlated electronic and optical infrared properties of Te-doped GaSb crystals. The study was based on the experimental Hall and Fourier-Transform Infrared (FTIR) data collected from over 50 samples of the low-doped n-type material (carrier concentration of 6 × 10{sup 16} cm{sup −3} to 7 × 10{sup 17} cm{sup −3}) and the Te-doped p-type GaSb (4.6 × 10{sup 15} cm{sup −3} to 1 × 10{sup 16} cm{sup −3}). For the n-type GaSb, the analysis of the FTIR data was performed using free carrier absorption model, while for the p-type material, the absorption was modeled using inter-valence band absorption mechanism. Using the correlation between the Hall and the IR data, FTIR maps across the wafers allow a fast and reliable way to estimate carrier concentration profile within the wafer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Doping Scheme in Atomic Chain Electronics

Due to the dramatic reduction in MOS size, there appear many unwanted effects. In these small devices, the number of dopant atoms in the channel is not macroscopic and electrons may suffer significantly different scattering from device to device since the spatial distribution of dopant atoms is no longer regarded as continuous. This prohibits integration, while it is impossible to control such dopant positions within atomic scale. A fundamental solution is to create electronics with simple but atomically precise structures, which could be fabricated with recent atom manipulation technology. All the constituent atoms are placed as planned, and then the device characteristics are deviation-free, which is mandatory for integration. Atomic chain electronics belongs to this category. Foreign atom chains or arrays form devices, and they are placed on the atomically flat substrate surface. We can design the band structure and the resultant Fermi energy of these structures by manipulating the lattice constant. Using the tight-binding theory with universal parameters, it has been predicted that isolated Si chains and arrays are metallic, Mg chains are insulating, and Mg arrays have metallic and insulating phases [1]. The transport properties along a metallic chain have been studied, emphasizing the role of the contact to electrodes [2]. For electronic applications, it is essential to establish a method to dope a semiconducting chain, which is to control the Fermi energy position without altering the original band structure. If we replace some of the chain atoms with dopant atoms randomly, the electrons will see random potential along die chain and will be localized strongly in space (Anderson localization). However, if we replace periodically, although the electrons can spread over the chain, there will generally appear new bands and band gaps reflecting the new periodicity of dopant atoms. This will change the original band structure significantly. In order to overcome this dilemma, we may place a dopant atom beside the chain at every N lattice periods (N > 1). Because of the periodic arrangement of pant atoms, we can avoid the unwanted Anderson localization. Moreover, since the dopant atoms do not constitute the chain, the overlap interaction between them is minimized, and the band structure modification can be made smallest. Some tight-binding results will be discussed to demonstrate the present idea.

Toshishige, Yamada↗

Electron properties of surface InGaAs/InAlAs quantum wells with inverted doping on InP substrates

The electron-transport and optical properties of heterostructures with a surface InGaAs/InAlAs quantum well in the cases of inverted δ doping with Si atoms (below the quantum well) and of standard δ doping (above the quantum well) are compared. It is shown that, in the case of inverted doping, the two-dimensional electron density in the quantum well is increased in comparison with the case of the standard arrangement of the doping layer at identical compositions and thicknesses of other heterostructure layers. The experimentally observed features of low-temperature electron transport (Shubnikov–de Haas oscillations, Hall effect) and the photoluminescence spectra of heterostructures are interpreted by simulating the band structure.

36 MATERIALS SCIENCE↗

Electronic structure of Al-doped ZnO transparent conductive thin films studied by x-ray absorption and emission spectroscopies

This study used O K-, Zn L{sub 3}-, Zn K-, and Al K-edges x-ray absorption near-edge structure (XANES) and O K-edge x-ray emission spectroscopy (XES) measurements to investigate the electronic structure of transparent Al-doped ZnO (AZO) thin film conductors. The samples were prepared on glass substrates at a low temperature near 77 K by using a standard RF sputtering method. High-purity Ne (5N) was used as the sputtering gas. The crystallography of AZO thin films gradually transformed from the ZnO wurtize structure to an amorphous structure during sample deposition, which suggests the suitability to grow on flexible substrates, eliminating the severe degradation due to fragmentation by repeated bending. The O K- and Zn L{sub 3}-edges XANES spectra of AZO thin films revealed a decrease in the number of both O 2p and Zn 3d unoccupied states when the pressure of Ne was increased from 5 to 100 mTorr. In contrast, Al K-edges XANES spectra showed that the number of unoccupied states of Al 3p increased in conjunction with the pressure of Ne, indicating an electron transfer from Al to O atoms, and suggesting that Al doping increases the negative effective charge of oxygen ions. XES and XANES spectra of O 2p states at the O K-edge also revealed that Al doping not only raised the conduction-band-minimum, but also increased the valence-band-maximum and the band-gap. The results indicate that the reduction in conductivity of AZO thin films is due to the generation of ionic characters, the increase in band-gap, and the decrease in density of unoccupied states of oxygen.

36 MATERIALS SCIENCE↗

Direct and Inverse Photoelectron Spectroscopy Evidence for a Revised Picture of Electronic States of Negative Polarons in n‐Doped C 60

Abstract Determining the electronic levels associated with polarons, the fundamental charge carriers in organic semiconductors, is key to understanding the charge transport properties of these materials. Recent findings challenge the traditional view of these electronic levels by highlighting the importance of intra‐molecular Coulomb interactions in polarons. Experimental evidence was previously presented for a revised model of the negative polaron in the case of the polymer semiconductor poly(NDI2OD‐T 2 ); there, the addition of an excess electron was seen to lead to the emergence of a singly occupied state within the energy gap of the undoped material and an unoccupied state above the edge of the conduction states . Here, focus is on a small‐molecule semiconductor, C 60 , and spectral evidence is provided of a similar picture for the new states appearing upon polaron formation. Specifically, direct and inverse photoemission spectroscopy is used to investigate the density of states in C 60 films n‐doped with two dimeric dopants. The Coulomb interaction energy (Hubbard U ) of the C 60 anion is experimentally determined to be ≈1.1 eV, a value that aligns closely with theoretical predictions.

36 MATERIALS SCIENCE↗

Electronic structures and magnetic stabilities of 2D Mn-doped GaAs nanosheets: The role of long-range exchange interactions and doping strategies

We investigate the structural, electronic and magnetic properties of Mn atoms doped two-dimensional (2D) hexagonal GaAs nanosheets (GaAsNSs) using both first-principle calculations and Monte Carlo simulations. The first-principle molecular dynamics is first used to test the structural stability of Mn-doped GaAsNS ((Ga,Mn)AsNS). The analysis of spin-resolved electronic structures and determination of magnetic exchange interactions based on density functional theory (DFT) calculations reveals the existence of long-range exchange interaction in the system. Finally, Metropolis Monte Carlo simulation is employed to estimate Curie temperatures (T{sub C}s) of (Ga,Mn)AsNSs with different doping concentrations by different doping strategies. The results indicate that a T{sub C} up to 82 K can be obtained in regularly-doped (Ga,Mn)AsNSs and doping strategies have prominent impact on T{sub C}s of the systems, which emphasizes the importance of both long-range interactions and doping strategies in reduced dimensional diluted magnetic semiconductors (DMSs)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Facile synthesis of phosphorus doped graphitic carbon nitride polymers with enhanced visible-light photocatalytic activity

Graphical abstract: - Highlights: • P-doped g-C{sub 3}N{sub 4} has been prepared by a one-pot green synthetic approach. • The incorporation of P resulted in favorable textural and electronic properties. • Doping with P enhanced the visible-light photocatalytic activity of g-C{sub 3}N{sub 4}. • A postannealing treatment further enhanced the activity of P-doped g-C{sub 3}N{sub 4}. • Photogenerated holes were the main species responsible for the activity. - Abstract: Phosphorus-doped carbon nitride materials were prepared by a one-pot green synthetic approach using dicyandiamide monomer and a phosphorus containing ionic liquid as precursors. The as-prepared materials were subjected to several characterizations and investigated as metal-free photocatalysts for the degradation of organic pollutants (dyes like Rhodamine B, Methyl orange) in aqueous solution under visible light. Results revealed that phosphorus-doped carbon nitride have a higher photocatalytic activity for decomposing Rhodamine B and Methyl orange in aqueous solution than undoped g-C{sub 3}N{sub 4}, which was attributed to the favorable textural, optical and electronic properties caused by doping with phosphorus heteroatoms into carbon nitride host. A facile postannealing treatment further improved the activity of the photocatalytic system, due to the higher surface area and smaller structural size in the postcalcined catalysts. The phosphorus-doped carbon nitride showed high visible-light photocatalytic activity, making them promising materials for a wide range of potential applications in photochemistry.

36 MATERIALS SCIENCE↗

Structural, Electrical and Optical Properties of Gallium Doped Zinc Oxide Thin Films Prepared by Electron Beam Evaporation Technique

High quality gallium doped zinc oxide (GZO) films are prepared by electron beam evaporation technique. The effect of substrate temperature on structural, electrical and optical properties was studied in detail. The prepared films are polycrystalline in nature with c-axis perpendicular to the substrate. The resistivity of the film decreases and the optical transparency increases as the substrate temperature increases from room temperature to 150 deg. C. The film produce the optical band gap of 3.47 eV.

36 MATERIALS SCIENCE↗

Preparation, characterization and electronic structures of Fe-doped TiO{sub 2} nanostructured fibers

Graphical abstract: - Highlights: • Mesoporous Fe-doped TiO{sub 2} fibers were prepared on a large scale by sol–gel method. • Fe-doping greatly enhance the visible-light photocatalytic activity of TiO{sub 2} fibers. • First-principle study the effects of different replaced sites on the absorption edge and band gap. - Abstract: Mesoporous and nanostructured Fe-doped TiO{sub 2} fibers were fabricated on a large scale by sol–gel method combined with the polyorganotitanium as the precursor and ferric nitrate as dopant. The prepared fibers were characterized by XRD, XPS, SEM, TEM, N{sub 2} adsorption–desorption isotherms and UV–vis spectroscopy. The photocatalytic activity was evaluated by photodegradation of methyl orange (MO) aqueous solution under UV and visible-light irradiation. Compared with different types of photocatalysts, the 0.5%Fe-doped TiO{sub 2} fibers exhibit super photocatalytic activity. This is ascribed to the fact that the Fe-doping induces the shift of the absorption edge into the visible-light range with the narrowing of the band gap and reduces the recombination of the photo-generated electrons and holes. Furthermore, first-principle study for their electronic structures was carried out to confirm the effects of different replaced lattice sites on the red shift of the absorption edge and the changes of the band gap of the Fe-doped TiO{sub 2} fibers.

36 MATERIALS SCIENCE↗

Electronic and magnetic properties of hole-doped topological kagome Fe 1−𝑥 ⁢Mn 𝑥 ⁢Sn thin films

We have investigated the electronic and magnetic structures of topological kagome Fe 1−𝑥 ⁢Mn 𝑥 ⁢Sn (0 ≤ 𝑥 ≤ 0.3) thin films via neutron diffraction, electronic transport measurements, and ab initio density functional theory (DFT) to understand the interplay between hole doping, magnetism, and the electronic structures. Temperature-dependent neutron diffraction measurements on parent FeSn reveal the Néel temperature to be 𝑇 N ∼ 355 K and the underlying A-type antiferromagnetic ordering is associated with a wave vector 𝒒 = (001/2). Upon Mn doping to 𝑥 = 0.15, 𝑇 N decreases slightly while the magnetic ordering vector remains the same. Resistivity measurements show metallic characteristics and in-plane anisotropy down to 10 K for all the investigated samples. The effects of hole doping are mapped in terms of electronic ground state calculations via DFT which show that the Dirac point is moved closer to the Fermi level (𝐸 F ) and the flat bands get pushed away from 𝐸 F upon hole doping. However, a comparison between hole-doped Fe 1−𝑥⁢ Mn 𝑥⁢ Sn and electron-doped Fe 1−𝑥 ⁢Co 𝑥 ⁢Sn indicates that the Néel temperature does not scale with the position of 𝐸 F relative to the flat band. Furthermore, our results establish the antiferromagnetic state of FeSn and Fe 1−𝑥 ⁢Mn 𝑥⁢ Sn films at room temperature, laying the groundwork for future studies of magnetism in kagome heterostructures.

36 MATERIALS SCIENCE↗

Relaxation and darkening of excitonic complexes in electrostatically doped monolayer $\mathrm{WSe_2}$: Roles of exciton-electron and trion-electron interactions

Here we present photoluminescence measurements in monolayer $\mathrm{WSe_2}$, which point to the importance of the interaction between charged particles and excitonic complexes. The theoretical analysis highlights the key role played by exchange scattering, referring to cases wherein the particle composition of the complex changes after the interaction. For example, exchange scattering renders bright excitonic complexes dark in monolayer $\mathrm{WSe_2}$ on accounts of the unique valley-spin configuration in this material. In addition to the ultrafast energy relaxation of hot excitonic complexes following their interaction with electrons or holes, our analysis sheds light on several key features that are commonly seen in the photoluminescence of this monolayer semiconductor. In particular, we can understand why the photoluminescence intensity of the neutral bright exciton is strongest when the monolayer is hole doped rather than charge neutral or electron doped. Similarly, we can understand the reason for the dramatic increase of the photoluminescence intensity of negatively charged excitons (trions) as soon as electrons are added to the monolayer. To self-consistently explain the findings, we further study the photoluminescence spectra at different excitation energies and analyze the behavior of the elusive indirect exciton.

36 MATERIALS SCIENCE↗

Structure, stability, and electronic property of carbon-doped gold clusters Au{sub n}C{sup −} (n = 1–10): A density functional theory study

The equilibrium geometric structures, relative stabilities, and electronic properties of Au{sub n}C{sup −} and Au{sub n+1}{sup −} (n = 1–10) clusters are systematically investigated using density functional theory with hyper-generalized gradient approximation. The optimized geometries show that one Au atom capped on Au{sub n−1}C{sup −} clusters is a dominant growth pattern for Au{sub n}C{sup −} clusters. In contrast to Au{sub n+1}{sup −} clusters, Au{sub n}C{sup −} clusters are most stable in a quasi-planar or three-dimensional structure because C doping induces the local non-planarity while the rest of the structure continues to grow in a planar mode, resulting in an overall non-2D configuration. The relative stability calculations show that the impurity C atom can significantly enhance the thermodynamic stability of pure gold clusters. Moreover, the effect of C atom on the Au{sub n}{sup −} host decreases with the increase of cluster size. The HOMO-LUMO gap curves show that the interaction of the C atom with Au{sub n}{sup −} clusters improves the chemical stability of pure gold clusters, except for Au{sub 3}{sup −} and Au{sub 4}{sup −} clusters. In addition, a natural population analysis shows that the charges in corresponding Au{sub n}C{sup −} clusters transfer from the Au{sub n}{sup −} host to the C atom. Meanwhile, a natural electronic configuration analysis also shows that the charges mainly transfer between the 2s and 2p orbitals within the C atom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Growth and characterization of n-type electron-induced ferromagnetic semiconductor (In,Fe)As

We show that by introducing isoelectronic iron (Fe) magnetic impurities and Beryllium (Be) double-donor atoms into InAs, it is possible to grow an n-type ferromagnetic semiconductor (FMS) with the ability to control ferromagnetism by both Fe and independent carrier doping by low-temperature molecular-beam epitaxy. We demonstrate that (In,Fe)As doped with electrons behaves as an n-type electron-induced FMS. This achievement opens the way to realize spin-devices such as spin light-emitting diodes or spin field-effect transistors, as well as helps to understand the mechanism of carrier-mediated ferromagnetism in FMSs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗