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At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Strain engineering of doped hydrogen passivated silicon quantum dots

Silicon quantum dots are nanomaterials that are attractive candidates for photovoltaic applications. Doping of these materials creates p-n junctions and is important for solar cells. In this work, we present a first-principles study of the coupled influence of doping and strain on the stability, energy gap, Fermi level, electronic density, and density of states of hydrogen-passivated silicon quantum dots. We find that the cohesive energy and the energy gap decrease with increasing quantum dot size and are strongly influenced by strain. Furthermore, the response to strain also depends on the size of the quantum dot and dopant type. We present expressions of cohesive energy and energy gap as power-law of size and polynomial dependence on strain. We also show that the Fermi energy increases with size for pristine and p-type doping but decreases with size for n-type doping. We also discuss the influence of strain and dopant type on the density of states and electron density of the quantum dots.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Potential for neutron and proton transmutation doping of GaN and Ga 2 O 3

As the potential applications of GaN and Ga 2 O 3 are limited by the inadequacy of conventional doping techniques, specifically when uniform selective area p-type doping is required, the potential for transmutation doping of these materials is analyzed. All transmuted element concentrations are reported as a function of time for several common proton and neutron radiation sources, showing that previously published results considered a small subset of the dopants produced. A 40 MeV proton accelerator is identified as the most effective transmutation doping source considered, with a 2.25 × 10 17 protons per cm 2 fluence yielding net concentrations of uncompensated p-type dopants of 7.7 × 10 15 and 8.1 × 1015 cm -3 for GaN and Ga 2 O 3 , respectively. Furthermore, it is shown that high energy proton accelerator spectra are capable of producing dopants required for magnetic and neutron detection applications, although not of the concentrations required for current applications using available irradiation methods.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Elucidating the role of earth alkaline doping in perovskite-based methane dry reforming catalysts

To elucidate the role of earth alkaline doping in perovskite-based dry reforming of methane (DRM) catalysts, we embarked on a comparative and exemplary study of a Ni-based Sm perovskite with and without Sr doping. While the Sr-doped material appears as a structure-pure Sm 1.5 Sr 0.5 NiO 4 Ruddlesden Popper structure, the undoped material is a NiO/monoclinic Sm 2 O 3 composite. Hydrogen pre-reduction or direct activation in the DRM mixture in all cases yields either active Ni/Sm 2 O 3 or Ni/Sm 2 O 3 /SrCO 3 materials, with albeit different short-term stability and deactivation behavior. The much smaller Ni particle size after hydrogen reduction of Sm 1.5 Sr 0.5 NiO 4 , and of generally all undoped materials stabilizes the short and long-term DRM activity. Carbon dioxide reactivity manifests itself in the direct formation of SrCO 3 in the case of Sm 1.5 Sr 0.5 NiO 4 , which is dominant at high temperatures. For Sm 1.5 Sr 0.5 NiO 4 , the CO : H 2 ratio exceeds 1 at these temperatures, which is attributed to faster direct carbon dioxide conversion to SrCO 3 without catalytic DRM reactivity. As no Sm 2 O 2 CO 3 surface or bulk phase as a result of carbon dioxide activation was observed for any material – in contrast to La 2 O 2 CO 3 – we suggest that oxy-carbonate formation plays only a minor role for DRM reactivity. Rather, we identify surface graphitic carbon as the potentially reactive intermediate. Graphitic carbon has already been shown as a crucial reaction intermediate in metal-oxide DRM catalysts and appears both for Sm 1.5 Sr 0.5 NiO 4 and NiO/monoclinic Sm 2 O 3 after reaction as crystalline structure. It is significantly more pronounced for the latter due to the higher amount of oxygen-deficient monoclinic Sm 2 O 3 facilitating carbon dioxide activation. Despite the often reported beneficial role of earth alkaline dopants in DRM catalysis, we show that the situation is more complex. In our studies, the detrimental role of earth alkaline doping manifests itself in the exclusive formation of the sole stable carbonated species and a general destabilization of the Ni/monoclinic Sm 2 O 3 interface by favoring Ni particle sintering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Structural insights into Lewis acid- and F4TCNQ-doped conjugated polymers by solid-state magnetic resonance spectroscopy

Molecular doping strategies facilitate orders of magnitude enhancement in the charge carrier mobility of organic semiconductors (OSCs). Understanding the different doping mechanisms and molecular-level constraints on doping efficiency related to the material energy levels is crucial to develop versatile dopants for OSCs. Given the compositional and structural heterogeneities associated with OSC thin films, insight into dopant–polymer interactions by long-range techniques such as X-ray scattering and electron microscopy is exceedingly challenging to obtain. This study employs short-range probes, solid-state (ss)NMR and EPR spectroscopy, to resolve local structures and intermolecular interactions between dopants such as F4TCNQ (2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane), Lewis acid BCF (tris[pentafluorophenyl] borane) and Lewis base conjugated polymer, PCPDTBT (P4) (poly[2,6-(4,4-bis(2-hexadecyl)-4H-cyclopenta[2,1-b;3,4-b']dithiophene)-alt-4,7(2,1,3-benzothiadiazole)]). Analysis of 1 H and 13 C ssNMR spectra of P4, P4 : F4TCNQ and P4 : BCF blends indicates that the addition of dopants induces local structural changes in the P4 polymer, and causes paramagnetism-induced signal broadening and intensity losses. The hyperfine interactions in P4 : BCF and P4 : F4TCNQ are characterized by two-dimensional pulsed EPR spectroscopy. For P4 : F4TCNQ, 19 F ssNMR analysis indicates that the F4TCNQ molecules are distributed and aggregated into different local chemical environments. By comparison, BCF molecules are intermixed with the P4 polymer and interact with traces of water molecules to form BCF–water complexes that serve as Brønsted acid sites, as revealed by 11 B ssNMR spectroscopy. These results indicate that the P4–dopant blends exhibit complex morphology with different distributions of dopants, whereby the combined use of ssNMR and EPR provides essential insights into how higher doping efficiency is observed with BCF and a mediocre efficiency is associated with F4TCNQ molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Interface magnetism in vanadium-doped MoS 2 /graphene heterostructures

Magnetism in two-dimensional materials is of great importance in discovering new physical phenomena and developing new devices at the nanoscale. In this paper, first-principles simulations are used to calculate the electronic and magnetic properties of heterostructures composed of graphene and MoS 2 considering the influence of point defects and vanadium doping. It is found that the concentration of the dopants and the types of defects can result in induced magnetic moments leading to ferromagnetically polarized systems with sharp interfaces. This provides a framework for interpreting the experimental observations of enhanced ferromagnetism in both MoS 2 /graphene and V-doped MoS 2 /graphene heterostructures. The computed electronic and spin polarizations give a microscopic understanding of the origin of ferromagnetism in these systems and illustrate how doping and defect engineering can lead to targeted property tunability. Our work has demonstrated that through defects engineering, ferromagnetism can be achieved in V-doped MoS2/graphene heterostructures, providing a potential way to induce magnetization in other TMDC/graphene materials and opening new opportunities for their applications in nano-spintronics.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Effects of heteroatom doping on hydrogen uptake in tungsten oxide

Redox-active transition metal oxides (TMOs) that can undergo proton-insertion coupled electron transfer (PICET) are promising candidates for catalyzing molecular conversion reactions which require the transfer of hydrogen atoms (or the thermochemical equivalent, H + , e − ). Herein, we studied the effects of isovalent (Mo 6+ ) and aliovalent (V 5+ and Nb 5+ ) heteroatom doping on the electrochemical PICET behavior of monoclinic tungsten oxide (WO 3 ). Cyclic voltammetry in aqueous acidic electrolytes shows that the addition of redox-active heteroatoms (Mo 6+ and V 5+ ) leads to systematic shifts in redox couple half-wave potentials (E 1/2 ), broadening, and an overall decrease in the current response. Conversely, the non-redox active heteroatom (Nb 5+ ) only reduces the current response with no observable peak-current broadening. This broadening is attributed to changes in the proton binding affinities of oxygen in different chemical environments, i.e., bridging different pairs of redox-active transition metal cations. We determined the hydrogen bond dissociation free energy (H BDFE) values to elucidate the thermodynamic effect of heteroatom substitution. Density functional theory calculations reveal a differentiation in the hydrogen binding and oxygen vacancy formation energies between heteroatom doped structures. The PICET-induced structural phase transitions of the pristine and doped samples were further probed with operando electrochemical X-ray diffraction (EC-XRD) and with ex situ chemical reduction. The broadening of the potential-dependent current response with increased heteroatom doping manifests in the operando EC-XRD results as prolonged structural regions where multiple hydrogen bronze phases exist and the appearance of cubic bronze phases at lower degrees of reduction compared to pristine WO 3 .

Holzapfel, Noah P. [North Carolina State Universit↗
DOE OSTI2026

350 ps Ultrafast room-temperature scintillation realized on CsPbBr 3 -based single crystals via Br 2 over-doping

Ultrafast scintillators are essential for next-generation radiation detection, positron emission tomography, and high-speed medical imaging. All-inorganic CsPbBr 3 perovskites are attractive candidates because of their high stopping power, and excellent optical quality, yet their long carrier lifetimes result in slow scintillation responses on the order of hundreds of nanoseconds. Here, we demonstrate that controlled over-doping with Br 2 produces CsPbBr 3.03 single crystals with sub-nanosecond scintillation at room temperature while preserving crystal quality. Single crystals grown by the Bridgman method exhibit high transparency and maintain the orthorhombic perovskite structure. Br 2 over-doping induces a slight lattice expansion (about 0.42% increase in unit-cell volume) while maintaining the orthorhombic perovskite phase and high optical transparency. Optical absorption reveals a slight redshift of the absorption edge after Br 2 introduction, indicating a modified defect landscape. Time-resolved photoluminescence and radioluminescence measurements show that Br 2 doping creates dense and efficient recombination centers that reduce the scintillation decay time from more than 100 ns in undoped crystals to 350 ps under 5.486 MeV α-particle excitation, and the scintillation decay time decreases by two orders of magnitude. The doped crystals also achieve a spatial resolution of 12 lp mm −1 in X-ray imaging. These results reveal a defect-engineering route for achieving ultrafast scintillation in halide perovskites and highlight the potential of Br 2 -modified CsPbBr 3 for fast timing applications.

Li, Zongxiao [Chinese Academy of Sciences (CAS), N↗
DOE OSTI2020

Tuning energy barriers by doping 2D group-IV monochalcogenides

Structural degeneracies underpin the ferroic behavior of anisotropic next-generation two-dimensional materials and lead to peculiar two-dimensional structural transformations under external fields, charge doping, and/or temperature. The most direct indicator of the ease of these transformations is an elastic energy barrier, defined as the energy difference between the (degenerate) structural ground state unit cell and a unit cell with an increased structural symmetry. Proximity of a two-dimensional material to a bulk substrate can affect the magnitude of the critical fields and/or temperature at which these transformations occur, with the first effect being a relative charge transfer, which could trigger a structural quantum phase transition. With this physical picture in mind, we report the effect of modest charge doping (within -0.2 and +0.2 electrons per unit cell) on the elastic energy barrier J s of ferroelastic black phosphorene and nine ferroelectric/ferroelastic monochalcogenide monolayers. J s is the energy needed to create a Pnm2 1 →P4/nmm two-dimensional structural transformation, and it is sensitive to the orbital character of the electronic charge added or removed. Similar to the effect on the elastic energy barrier of ferroelastic SnO monolayers, group-IV monochalcogenide monolayers show a tunable elastic energy barrier for similar amounts of doping, and a decrease (increase) of J s can be engineered under a modest hole (electron) doping of not more than one-tenth of an electron or a hole per atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Observation of interacting polaronic gas behavior in Ta-doped TiO 2 thin films via terahertz time-domain spectroscopy

Transparent conductive oxides (TCOs)—materials that have the twin desirable features of high optical transmission and electrical conductivity—play an increasingly significant role in the fields of photovoltaics and information technology. As an excellent TCO, Ta-doped anatase TiO 2 shows great promise for a wide range of applications. Here, terahertz time-domain spectroscopy is used to study the complex optical conductivity $\tilde{σ}$ (ω) of the TCO—heavily Ta-doped TiO 2 thin films with different Ta-doping concentrations, in the frequency range of 0.3–2.7 THz and the temperature range of 10–300 K. Fitting the complex optical conductivity to a Drude-like behavior allows us to extract the temperature dependence of the effective mass, which suggests the existence of many-body large polarons. Moreover, the carrier scattering rate of Ta-doped TiO 2 with different carrier concentrations agrees with the interacting polaron gas theory. Our results suggest that with increasing electron density in TiO 2 , the interaction between polarons is larger and electron–phonon coupling is smaller, which is beneficial for achieving high mobility and conductivity in TiO 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Metal-insulator transition and doping-induced phase change in Ge 2 Sb 2 Se 5x Te 5-5x

Ge 2 Sb 2 Te 5 (GST-225), a phase change material (PCM) with vast differences in the electrical and optical characteristics between its amorphous and crystalline phases, is revisited to explore its properties with Se doping. GST crystallizes in a layered hexagonal ground state, while the precursor to the amorphous state is a distorted rock salt like structure with vacancies at the Ge/Sb sites. Upon doping, liquid nitrogen quenched Ge 2 Sb 2 Se 5x Te 5-5x (GSST-225) exhibits a direct hexagonal-to-amorphous phase change above x > 0.8, whereas the rock salt like structure appears as a second phase with a volume fraction that does not change as a function of the doping. The phase change is accompanied by a metal-to-insulator transition (MIT), with a several orders of magnitude increase in the resistivity on approaching the amorphous state. Additionally, a similar MIT is observed even without the phase change in hexagonal crystals with doping levels above x >0.8. On warming amorphous GSST (x = 0.9) above room temperature, a reversal to the hexagonal phase occurs with a re-crystallization onset temperature (T c ) above 300 °C, much higher than the T c (~170 °C) of amorphous GST and an activation energy of 1.47 eV, which is comparable to good glass formers.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Post-growth modulation doping by ion implantation

Modulation doping is a commonly adopted technique to create two-dimensional (2D) electrons or holes in semiconductor heterostructures. One constraint, however, is that the intentional dopants required for modulation doping are controlled and incorporated during the growth of heterostructures. Here, using undoped strained germanium quantum wells as the model material system, we show that modulation doping can be achieved post-growth of heterostructures by ion implantation and dopant-activation anneals. The carrier density is controlled ex situ by varying the ion fluence and implant energy, and an empirical calibration curve is obtained. While the mobility of the resulting 2D holes is lower than that in undoped heterostructure field-effect transistors built using the same material, the achievable carrier density is significantly higher. Potential applications of this modulation-doping technique are discussed.

42 ENGINEERING↗
DOE OSTI2023

Acceptor and compensating donor doping of single crystalline SnO (001) films grown by molecular beam epitaxy and its perspectives for optoelectronics and gas-sensing

(La and Ga)-doped tin monoxide [stannous oxide, tin (II) oxide, SnO] thin films were grown by plasma-assisted and suboxide molecular beam epitaxy with dopant concentrations ranging from ≈ 5 × 10 18 to 2 × 10 21 cm -3 . In this concentration range, the incorporation of Ga into SnO was limited by the formation of secondary phases observed at 1.2 × 10 21 cm -3 Ga, while the incorporation of La showed a lower solubility limit. Transport measurements on the doped samples reveal that Ga acts as an acceptor and La as a compensating donor. While Ga doping led to an increase in the hole concentration from 1 × 10 18 -1 × 10 19 cm -3 for unintentionally doped (UID) SnO up to 5 × 10 19 cm -3 , La-concentrations well in excess of the UID acceptor concentration resulted in semi-insulating films without detectable n-type conductivity. Ab initio calculations qualitatively agree with our dopant assignment of Ga and La and further predict In Sn to act as an acceptor as well as Al Sn and B Sn as donors. These results show the possibilities of controlling the hole concentration in p-type SnO, which can be useful for a range of optoelectronic and gas-sensing applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Pushing the heterometal doping limit while preserving long-lived charge separation in a Ti-based MOF photocatalyst

Here, this study explores the nature, dynamics, and reactivity of the photo-induced charge separated excited state in a Fe 3+ -doped titanium-based metal organic framework (MOF), xFeMIL125-NH 2 , as a function of iron concentration. The MOF is synthesized with doping levels x = 0.5, 1 and 2 Fe node sites per octameric Ti-oxo cluster and characterized by powder x-ray diffraction, UV-vis diffuse reflectance, atomic absorption, and steady state Fe K-edge X-ray absorption spectroscopy. For each doping level, time-resolved X-ray transient absorption spectroscopy studies confirm the electron trap site role of the Fe sites in the excited state. Time scan data reveal multiexponential decay kinetics for the charge recombination processes which extend into the microsecond range for all three concentrations. A series of dye photodegradation studies, based on the oxidative decomposition of Rhodamine B, demonstrates the reactivity of the charge separated excited state and the photocatalytic capacity of these MOF materials compared to traditional heterometal-doped semiconductor photocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Structural and optical characterization of dilute Bi-doped GaN nanostructures grown by molecular beam epitaxy

We have carried out detailed studies on the epitaxy and characterization of dilute Bi-doped GaN nanostructures. A comprehensive investigation of Bi-doped GaN nanowires and quasi-film epitaxial growth conditions has been performed. Scanning electron microscopy studies show that lowering the GaBiN growth temperature causes gradual changes in top c-plane nanowire morphology due to the incremental incorporation of foreign Bi atoms. This trend is further substantiated by the secondary ion mass spectroscopy analysis of a multi-layer Bi-doped GaN quasi-film. However, it is also found that the amount of Bi incorporation into the GaN lattice is relatively independent of the N2 flow rate variation under the growth conditions investigated. Furthermore, room-temperature micro-Raman spectra show that there are additional peaks near 530, 650, and 729 cm−1 wave numbers in the Bi-doped GaN samples, which can primarily be attributed to Bi local vibrational modes, indicative of a small amount of Bi incorporation in the GaN lattice. Moreover, phonon calculations with density functional theory indicate that Bi replacing the N sites is the likely origin of the experimentally measured Raman modes. X-ray photoelectron spectroscopy measurements have also been obtained to deduce the electronic interaction between the Bi dopant atom and the GaN nanostructure. Such one-dimensional nanowires permit the synthesis of dislocation-free highly mismatched alloys due to strain relaxation, allowing efficient light absorption and charge carrier extraction that is relevant for solar energy harvesting and artificial photosynthesis.

Materials Science↗
DOE OSTI2024

Solution-based electrical doping of organic photovoltaics with non-fullerene acceptors facilitated by solvent vapor pre-treatment

Solution-based electrical doping of organic semiconductors using 12-molybdophosphoric acid (PMA) hydrate has been shown to allow p-type doping of conjugated polymers over a limited depth from the surface, enabling the fabrication of organic solar cells with a simplified device architecture. However, the doping level of certain conjugated polymers using PMA was found to be limited by the polymer film volume. Here, we report a modified PMA doping technique based on film volume expansion that is applicable to device fabrication, leading to hole-collecting layer-free non-fullerene organic photovoltaic devices, which exhibit a comparable photovoltaic performance to those with a commonly evaporated MoO3 hole-collecting layer.

Materials Science↗
DOE OSTI2024

First-principles study of defects and doping limits in CaO

Calcium oxide (CaO) is a promising host for quantum defects because of its ultrawide bandgap and potential for long spin coherence times. Using hybrid functional calculations, we investigate the intrinsic point defects and how they limit Fermi-level positions and doping in CaO. We find calcium and oxygen vacancies to be the most common intrinsic defects, acting as compensating acceptors and donors, respectively. Oxygen interstitials are also prevailing under O-rich conditions and act as compensating donors. Due to compensation by these defects, O-poor conditions are required to dope CaO n-type, while O-rich conditions are required for p-type doping. We find that, at room temperature, intrinsic CaO can only achieve Fermi-level positions between 1.76 eV above the valence-band maximum (VBM) and 1.73 eV below the conduction-band minimum (CBM). If suitable shallow dopants are found, the allowed range of Fermi levels would increase to between VBM + 0.53 eV and CBM − 0.27 eV and is set by the compensating intrinsic defects. Additionally, we study hydrogen impurities, and show that hydrogen will not only limit p-type doping but can also act as shallow donor when substituting oxygen (HO defects).

Physics↗
DOE OSTI2026

Chemical bond and phase stability of Ga-doped Sm2Fe17Cx magnet

Sm2Fe17C3 phase (2:17) is metastable and exhibits excellent intrinsic hard magnetic properties. Doping elements such as Ga facilitate the formation of a single-phase 2:17 structure in arc-melted Sm2Fe17Cx alloys, which opens a promising route for fabricating fully dense bulk Sm2Fe17Cx magnets via high-temperature techniques such as melting and sintering. First-principles electronic structure calculation indicates that Ga prefers to partially replace Fe at the 9d and 18h crystallographic sites in Sm2Fe17C3 and Sm2Fe17, respectively. This difference in site preference is attributed to the distinct chemical environments surrounding the Fe atoms in the two compounds. Ga substitution favors the Sm–Ga bonding formation while avoiding Ga–C interactions. Doped Ga atoms result in more negative formation energy in Sm2(Fe, Ga)17C3, indicating improved structural stability. Crystal Orbital Hamilton Population analysis reveals that carbon insertion weakens the bonding of Sm-Fe (18h) and Sm-Fe (18f) in Sm2Fe17C3. Ga doping facilitates electron redistribution across chemical bonds, thereby reinforcing Fe(18h)–Sm and Fe(18f)–Sm interactions and stabilizing the carbon-centered octahedral local structure. This synergistic effect contributes significantly to the observed enhancement in phase stability of Sm2(Fe, Ga)17Cx. These findings suggest that chemical bond engineering through the selective doping of Ga can enhance phase stability and facilitate the synthesis of Sm2Fe17C3, providing a viable strategy for developing advanced magnets.

Liu, Xubo [Critical Materials Innovation Hub, Divi↗
DOE OSTI2024

Pseudogap in electron-doped cuprates: Strong correlation leading to band splitting

The pseudogap phenomena have been a long-standing mystery of the cuprate high-temperature superconductors. The pseudogap in the electron-doped cuprates has been attributed to band folding due to antiferromagnetic (AFM) long-range order or short-range correlation. We performed an angle-resolved photoemission spectroscopy study of the electron-doped cuprates Pr 1.3−x La 0.7 Ce x CuO 4 showing spin-glass, disordered AFM behaviors, and superconductivity at low temperatures and, by measurements with fine momentum cuts, found that the gap opens on the unfolded Fermi surface rather than the AFM Brillouin zone boundary. The gap did not show a node, following the full symmetry of the Brillouin zone, and its magnitude decreased from the zone-diagonal to (π,0) directions, opposite to the hole-doped case. These observations were reproduced by cluster dynamical-mean-field-theory calculation, which took into account electron correlation precisely within a (CuO 2 ) 4 cluster. In conclusion, the present experimental and theoretical results are consistent with the mechanism that electron or hole doping into a Mott insulator creates an in-gap band that is separated from the upper or lower Hubbard band by the pseudogap.

74 ATOMIC AND MOLECULAR PHYSICS↗