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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Improving Proton Conductivity by Navigating Proton Trapping in High Scandium-Doped Barium Zirconate Electrolytes

Proton-conducting oxides are used in intermediate-temperature (300 °C < T < 700 °C) applications of fuel cells, electrolyzers, membrane reactors, hydrogen pumps, and sensors. The proton conductivity of doped ABO 3 perovskites is partly dependent on the proton concentration and hence on the level of material hydration. However, how the material hydration ability is affected by differences in doping is not fully understood. Here, we show the prospect of proton trapping and detrapping that influences material hydration and dehydration. The proton-trapping influence is significant for Sc-doped BaZrO 3 compared to Y-doped BaZrO 3 . Here, our work offers a perspective to understand how defect interaction/associations influence the hydration ability of proton-conducting oxides. Furthermore, positron annihilation lifetime spectroscopy was revealed to be a valuable technique for studying the proton-trapping phenomena and the defect chemistry of dense proton conductors. Density functional theory calculations also showed that a high hydration level in Sc-doped BaZrO 3 boosts proton migration. In contrast, the effect of boosting the proton migration due to increased hydration is limited for Y-doped BaZrO 3 . This effect, in turn, might explain the trend of conductivity with dopant concentration in doped BaZrO 3 .

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

Amines have lower sooting tendencies than analogous alkanes, alcohols, and ethers

While the sooting tendencies of regular hydrocarbons, oxygenates, and complex fuel mixtures have been well-studied, far less research has been devoted to analyzing the influence of fuel-nitrogen on soot formation. The effect of nitrogen on soot formation becomes relevant for diesel fuels with nitrogen-containing additives, as well as biomass or biomass-derived fuels, which can contain up to 30% nitrogen-containing compounds by dry weight. To begin closing these gaps in the literature, the sooting tendencies of 14 C4 and C6 amines were measured. Sooting tendencies were quantified by re-scaling relative soot concentrations measured in fuel-doped methane flames into Yield Sooting Indices (YSI). The relative soot concentrations were measured with line-of-sight spectral radiance, and validation experiments confirmed that the presence of nitrogen in the test compounds did not interfere with this diagnostic. All of these amines had lower sooting tendencies than the structurally analogous hydrocarbons and oxygenates. The sooting tendencies of amine isomers with the same chemical formula varied significantly. Secondary amines with linear substituents were found to offer the lowest sooting propensity, while primary amines with branched substituents were observed to yield the largest sooting tendencies. In conclusion, the relationship between sooting propensity and chemical structure of the amines hints at the complex nature of soot formation, and highlights an interesting and unexplored area of combustion chemistry for further studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Extrinsic n-type doping of Cd 3 As 2 thin films

Cd 3 As 2 provides an excellent platform for studying the physics of three-dimensional Dirac semimetals due to its stability as well as its compatibility with thin film growth. Crystals made using both bulk and thin film synthesis are unintentionally doped n-type, and other than introducing Zn to reduce the carrier concentration, no efforts have been reported to alter this intrinsic doping without major changes to the band structure. Here, group VI elements Te and Se are introduced during epitaxy to increase the electron concentration of the films. Starting from an unintentionally doped electron concentration of 1–2 × 10 17 cm -3 , concentrations of up to 3 × 10 18 cm -3 are achieved. Analysis of Shubnikov–de Haas oscillations reveals good agreement in calculated effective mass and Fermi velocity of highly doped films with unintentionally doped single crystals with similar electron concentrations. The density functional theory is also performed to study the effects of group VI substitutions and confirms no strong perturbations in the electronic structure. This work ultimately demonstrates tunability in the carrier concentration using extrinsic dopants without substantial changes in the band structure, allowing for intentional design of Fermi-level position for device applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Effects of strain, disorder, and Coulomb screening on free-carrier mobility in doped cadmium oxide

Here, the interplay of stress, disorder, and Coulomb screening dictating the mobility of doped cadmium oxide (CdO) is examined using Raman spectroscopy to identify the mechanisms driving dopant incorporation and scattering within this emerging infrared optical material. Specifically, multi-wavelength Raman and UV-vis spectroscopies are combined with electrical Hall measurements on a series of yttrium (X = Y) and indium (X = In) doped X:CdO thin-films. Hall measurements confirm n-type doping and establish carrier concentrations and mobilities. Spectral fitting along the low-frequency Raman combination bands, especially the TA+TO(X) mode, reveals that the evolution of strain and disorder within the lattice as a function of dopant concentration is strongly correlated with mobility. Coupling between the electronic and lattice environments was examined through analysis of first- and second-order longitudinal–optical phonon–plasmon coupled modes that monotonically decrease in energy and asymmetrically broaden with increasing dopant concentration. By fitting these trends to an impurity-induced Fröhlich model for the Raman scattering intensity, exciton–phonon and exciton–impurity coupling factors are quantified. These coupling factors indicate a continual decrease in the amount of ionized impurity scattering with increasing dopant concentration and are not as well correlated with mobility. This shows that lattice strain and disorder are the primary determining factors for mobility in donor-doped CdO. In aggregate, the study confirms previously postulated defect equilibrium arguments for dopant incorporation in CdO while at the same time identifying paths for its further refinement.

42 ENGINEERING↗
DOE OSTI2024

Analysis of the Surface Morphology and Chemical Composition of Zr-Nb3Sn Alloys with Zr Different Concentrations

The Zr inclusion in Nb3Sn can improve the high magnetic field performance of Nb3Sn radio frequency cavities. The focus of this project is to characterize the surface properties and chemical composition of Zr-Nb3Sn. Nb3Sn was doped with two different concentrations of Zr. ~0.5%, and ~24% Zr. Various spectroscopy techniques were used to examine how the surface morphology and chemical composition changes with increasing Zr fraction in Nb3Sn.

Sue, Micah↗
DOE OSTI2023

Diffusion of Brønsted acidic dopants in conjugated polymers

Many semiconductor devices (e.g., light emitting diodes and photovoltaics) utilize heterojunctions of doped and undoped layers or depend on gradients of electronic doping to control charge transport. Understanding of the formation and stability of gradients in doping requires an understanding of diffusion of dopants and the complex changes in polymer properties that arise during doping. Conjugated polymers can be electrically doped by strong acids, but the details of the reaction mechanism and subsequent stability are not understood. Here, we show a clear kinetic isotope effect in the doping of thin films of poly(3-hexylthiophene) (P3HT) by bis(trifluoromethane)sulfonimide (HTFSI) from solution indicating that this doping process is limited by proton transfer to the polymer. Complementary X-ray photoelectron spectroscopy and dynamic secondary ion mass spectrometry (DSIMS) depth profiling of dopant concentrations show definitive evidence of dopant enrichment at the P3HT surface. These surface-limited concentration profiles suggest that diffusivity of dopants vary inversely with dopant concentration due to doping-induced changes to the structure of the conjugated polymer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Effect of Mg doping on carrier recombination in GaN

Time-resolved photoluminescence measurements have been performed on Mg-doped GaN for Mg concentrations in the low- to mid-10 19 cm -3 . As-grown and annealed (600–675 °C) samples were studied. In the as-grown samples, the nonradiative carrier lifetime was found to be about 200 ps and nearly independent of the Mg concentration. Upon annealing, the carrier lifetimes shorten to ~150 ps but, again, show little dependence on the annealing temperature. The analysis of possible Shockley–Read–Hall recombination centers and their behavior during doping and annealing suggests that the main nonradiative recombination center is the Mg–nitrogen vacancy complex. The weak dependence of the PL decay times on temperature indicates that carrier capture into this center has a very low potential barrier, and the nonradiative recombination dominates even at low temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Atomic Layer Deposition for Materials-Based H2 Storage: Opportunities and Limitations

The transportation demands in our growing hydrogen (H2) economy requires robust storage systems. The current commercially implemented technology in fuel cell cars relies on the well-established technology of hydrogen gas compressed to 350-700 bar, depending on the application. The compressed gas tanks in use today are bulky and cost intensive. To address this challenge, material-based storage is one of the long-term alternatives considered and constitutes the focus of this talk. Material-based storage is broadly defined as hydrogen bound to solid materials, with its binding strength varying from physisorption to porous materials, such as zeolites and metal organic frameworks, to chemisorption in (complex) metal hydrides. The ultimate targets set by the U.S. Department of Energy for this technology include a system gravimetric capacity of 6.5 wt% and volumetric capacity of 40 g/L at 100 bar, operating temperatures ranging between -40 C and +40 C and adsorption/desorption timescales of < 5 min. Storage in the form of physisorbed or chemisorbed hydrogen has guided the materials research, which metal- organic framework and (complex) metal hydrides being the most promising materials classes. A variety of these materials have met one or more of the targets, but it has remained elusive for a single material system to meet all these stringent requirements. Nano-encapsulation and low-concentration chemical additives have previously been employed separately to overcome such challenges. Functionalization via atomic layer deposition (ALD), however, offers unique characteristics that make it suitable for both, nano-encapsulation and "doping" with low-concentration additives. This deposition technique has sub-monolayer thickness control, is highly conformal in high-surface area materials and is self-limiting, i.e., once the gas-phase precursor reacts with the available surface sites, the surface reactions stop. In this presentation, we will showcase examples where ALD, more generally vapor-phase functionalization, on (complex) metal hydrides and organic frameworks has improved the material properties for H2 storage. In our first study, Al2O3 was deposited on magnesium borohydride, Mg(BH4)2, at room temperature using trimethylaluminum (TMA) and water. From our findings, encouraging initial results were obtained: the H2 desorption temperature was lowered by 60-120 degrees C, the desorbed gravimetric H2 capacity at temperatures < 250 degrees C was doubled, and the desorption kinetics increased by a factor of ~6 compared to uncoated Mg(BH4)2. However, hydrolysis reactions caused by residual surface -OH groups from the ALD water-pulse degraded the sample substantially. Through this study, the use of TMA was observed to be highly reactive with the Mg(BH4)2 surface species, leading to the strategy of exposing the sample only to TMA. The relative mole fraction of the vapor-phase additive can be precisely controlled with the number of TMA pulses and pulse duration. By tuning these parameters, we show in our second study that 10 pulses of TMA at ambient conditions were able to decrease the H2 desorption temperature by ~100 degrees C while retaining <95 % of its H2 capacity. We applied this approach with other additives such as BBr3, TiCl4 and tetrahydrofuran, and demonstrate that this unique approach opens the door to a new class of molecular additives and catalysts which cannot easily be introduced with conventional mechano-chemical or solvent-based techniques for (complex) metal-hydrides. In the case of metal organic frameworks, ALD is a promising technique to functionalize the pores with metal atoms or functional groups able to tune the gas selectivity and binding energy, for which ~15 kJ/mol has been established as the optimal value for H2 storage in sorbent materials. Vapor-phase techniques such as ALD have numerous benefits over other functionalization tools for H2 storage materials opening innumerable opportunities to the field. To exploit these opportunities, the current limitations on room temperature and water-less ALD processes needs to be overcome which will greatly expand the possibilities of encapsulation and incorporation of additives for organic frameworks and (complex) metal hydrides.

atomic layer deposition↗
DOE OSTI2020

Photoconductive Switch with High Sub-Bandgap Responsivity in Nitrogen-Doped Diamond

To evaluate nitrogen-doped diamond as a candidate for Photoconductive Semiconductor Switches (PCSS) triggered in the sub-bandgap visible range, we have fabricated and tested diamond PCSS from a set of diamond grades of varying nitrogen concentration. The nitrogen-doped diamond PCSS have higher responsivity than other diamond optoelectronic devices in the visible range. We present a novel demonstration of sub-bandgap triggered diamond PCSS, which when scaled to higher voltage, can compete with and even surpass performance of existing ultraviolet-triggered diamond PCSS. This work suggests that nitrogen-doped diamond is a promising candidate for high-power, fast optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Watching Polarons Move in the Energy and Frequency Domains Using Color Impedance Spectroscopy

The hybrid electronic–ionic transport property of π-conjugated polymers enables new (opto)electrochemical device constructs for energy conversion and storage and biosensing applications. One major challenge is separating the energy and frequency dependence of Faradaic events–those involving charge transfer and the redox processes of the conjugated backbone–from the non-Faradaic components, such as ionic motion. Herein, we combine optical spectroscopy with electrochemical impedance spectroscopy (EIS) to resolve the frequency response of ionic–electronic coupling as a function of electrochemical doping potential. First, using EIS, we identify two different frequency regimes resulting in potential-dependent capacitive elements on the order of ~10 μF/cm 2 in a high-frequency regime and ~50–150 μF/cm 2 in a low-frequency regime. Given the larger magnitude and greater potential dependence, we posit that polaronic motion is more likely to occur at low frequencies (<1 kHz) and overlaps with ionic motion. The use of color impedance spectroscopy (CIS) enables observation of polaronic motion with frequency modulation. We observe that higher doping potentials show a greater motion of polarons above the DC-bias baseline concentration for onset in electrochemical doping, but all potentials considered demonstrate a critical frequency at which the polaronic motion is “frozen” (~40 Hz). Furthermore, this critical information obtained from CIS in highly dielectric environments offers a unique figure of merit for future studies on electronic–ionic coupling by which to compare across polymer/electrolyte interfaces, including the role of a charge-supporting electrolyte, a solvent, and alternative Faradaic processes (e.g., electrocatalysis).

36 MATERIALS SCIENCE↗
DOE OSTI2020

Degenerate doping in B-Ga 2 O 3 Single Crystals through Hf-doping

n-type conductivity of β-Ga 2 O 3 grown from the melt is typically achieved using Sn and Si. In this paper, we experimentally and computationally investigate Hf doping of β-Ga 2 O 3 single crystals using UV–vis-NIR absorption and Hall effect measurements and hybrid functional calculations. Unintentionally-doped and Hf-doped samples with a nominal concentration of 0.5at% were grown from the melt using vertical gradient freeze and Czochralski method in mixed Ar + O 2 atmosphere. We demonstrate Hf dopants, predicted to incorporate on the octahedral GaII site as a shallow donor, achieve degenerate doping in β-Ga 2 O 3 with a measured electron concentration ~2 × 10 19 cm -3 , mobility 80–65 cm 2 V -1 s -1 , and resistivity down to 5 mΩ cm in our samples. The concentration of Hf was measured to be 1.3 × 10 19 atoms cm -3 using glow discharge mass spectroscopy on doped samples, confirming Hf to be the cause of n-type conductivity (electron concentration ~2 × 10 19 cm -3 ).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Large-scale, precision xenon doping of liquid argon

The detection of scintillation light from liquid argon is an experimental technique key to a number of current and future nuclear/particle physics experiments, such as neutrino physics, neutrinoless double beta decay and dark matter searches. Additionally, although the idea of adding small quantities of xenon (doping) to enhance the light yield has attracted considerable interest, this technique has never been demonstrated at the necessary scale or precision. Here we report on xenon doping in a 100 l cryogenic vessel. Xenon doping was performed in four concentrations of 1.00 ± 0.06 ppm, 2.0 ± 0.1 ppm, 5.0 ± 0.3 ppm, and 10.0 ± 0.5 ppm. These measurements represent the most precise xenon doping measurements as of publishing. We observed an increase in average light yield by a factor of 1.92 ± 0.12(syst) ± 0.02(stat) at a dopant concentration of 10 ppm.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Single Particle Cathodoluminescence Spectroscopy with Sub-20 nm, Electron-Stable Phosphors

Lanthanide-doped nanophosphors have emerged as promising optical labels for high-resolution, "multicolor"electron microscopy. Here, we develop a library of 11 unique lanthanide-doped nanophosphors with average edge lengths of 15.2 ± 2.0 nm (N = 4284). These nanophosphors consist of an electron-stable BaYF5 host lattice doped at 25% atomic concentration with the lanthanides Pr 3+ , Nd 3+ , Sm 3+ , Eu 3+ , Tb 3+ , Dy 3+ , Ce 3+ , Ho 3+ , Er 3+ , Tm 3+ , and Yb 3+ . Under ~100 pA/nm 2 beam beam current in a transmission electron microscope, each nanophosphor species exhibits strong cathodoluminescence spectra with sharp characteristic emission lines for each lanthanide. The bright emission and stability of these nanoparticles enable not only ensemble, but also single-particle cathodoluminescence spectroscopy, which we demonstrate with BaYF 5 :Ln 3+ , where Ln 3+ = Tb 3+ , Ho 3+ , Er 3+ , Sm 3+ , Eu 3+ , or Pr 3+ . Single-particle cathodoluminescence corresponds directly with HAADF intensity across nanoparticles, confirming high spatial localization of the measured cathodoluminescence signal of lanthanide-doped nanophosphors. Furthermore, our synthesis and characterization of sub-20 nm, electron-stable nanophosphors provides a robust material platform to achieve single-molecule labeled correlative cathodoluminescence electron microscopy, a critical foundation for high-resolution correlation of single molecules within the context of cellular ultrastructure.

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

Ultraviolet Laser Activation of Phosphorus-Doped Polysilicon Layers for Crystalline Silicon Solar Cells

In crystalline silicon photovoltaics (c-Si PV), a pulsed laser can be used as a substitute for a high-temperature furnace dopant diffusion/activation step. In contrast to furnace-based activation, lasers can be used to achieve highly localized doping with controlled dopant concentrations, useful in advanced architectures such as the interdigitated back contact (IBC) solar cell. In this study, a pulsed ultraviolet (UV) laser is utilized for phosphorus dopant activation within a low-pressure chemical vapor deposited (LPCVD) polycrystalline silicon (poly-Si) passivated contact layer. The highest implied open-circuit voltage iV oc values achieved using this approach reach 726 mV. However, this comes at the expense of high specific contact resistivities ρ c , which is attributed to a lower dopant concentration across the poly-Si(n + )/SiO x /c-Si interface. Regardless, the optimum iV oc , ρ c combination is measured at a laser fluence of 0.78 J cm -2 producing values of 712 mV and 89 mΩ-cm 2 , respectively. These values are still compatible with high-efficiency solar cell designs, underscoring the feasibility and effectiveness of this approach.

14 SOLAR ENERGY↗
DOE OSTI2021

Intrinsic doping limitations in inorganic lead halide perovskites

Inorganic halide perovskites (HP's) of the CsPbX 3 (X = I, Br, Cl) type have reached prominence in photovoltaic solar cell efficiencies, leading to the expectation that they are a new class of semiconductors relative to the traditional ones. Peculiarly, they have shown an asymmetry in their ability to be doped by holes vs. electrons. Indeed, both structural defect-induced doping as well as extrinsic impurity-induced doping strangely often result in HP's in a unipolar doping (dominantly p-type) with low free carriers’ concentration. This raises the question whether such doping limitations presents just a temporary setback due to insufficient optimization of the doping process, or perhaps this represents an intrinsic, physically-mandated bottleneck. Here we study three fundamental Design Principles (DP's) for ideal doping, applying them via density functional doping theory to these HP's, thus identifying the violated DP that explains the doping limitations and asymmetry in these HP's. Here, the target DP are: (i) requires that the thermodynamic transition level between different charge states induced by the dopants must ideally be energetically shallow both for donors (n-type) or acceptors (p-type); DP-(ii) requires that the ‘Fermi level pinning energies’ for electrons E (n) pin and holes E (p) pin (being the limiting value of the Fermi level before a structural defect that compensate the doping forms spontaneously) should ideally be located inside the conduction band for n-type doping and inside the valence band for p-type doping. DP-(iii) requires that the doping-induced shift in equilibrium Fermi energy ΔE (n) F towards the conduction band for n-type doping (shift of ΔE (p) F towards the valence band, for p-type doping) to be sufficiently large. We find that, even though in HP's based on Br and Cl there are numerous shallow level dopants that satisfy DP-(i), in contrast DP-(ii) is satisfied only for holes and DP-(iii) fails for both holes and electrons, being the ultimate bottleneck for the n-type doping in Iodide HP's. This suggests an intrinsic mechanism for doping limitations in this class of semiconductors in terms of recognized physical mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ultralow Thermal Conductivity and Thermoelectric Properties of Rb 2 Bi 8 Se 13

Complex bismuth chalcogenides are narrow band gap semiconductors with intrinsic low thermal conductivity, which exhibit high potential as highly efficient thermoelectric materials. Here, we assess the basic thermoelectric properties of polycrystalline Rb 2 Bi 8 Se 13 in the temperature range 300-823 K as well as performance-optimizing strategies. We find that the as-made bulk samples are single phase with the monoclinic crystal structure (P2 1 /m) and crystallize in layer morphology. The pristine sample exhibits an exceedingly low lattice thermal conductivity of 0.6- 0.46 W·m -1 ·K -1 at 300-823 K, which derives from strong lattice anharmonicity, large Grüneisen parameters, and low phonon velocities induced by the complex crystal structure with heavy atom Bi and a large unit cell. Here, the Cl doping successfully enhances the carrier concentration in Rb 2 Bi 8 Se 13 with a negligible impact on the electronic band structure, displaying common doping behaviors. Se vacancy, on the contrary, leads to n-type doping and enhances the effective mass and power factors more significantly. Consequently, a maximum ZT of ~0.75 at 823 K for the 0.3% Se-vacancy-doped sample is obtained.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Establishing Self-Dopant Design Principles from Structure–Function Relationships in Self-n-Doped Perylene Diimide Organic Semiconductors

Self-doping is a particular doping method that has been applied to a wide range of organic semiconductors. However, there is a lack of understanding regarding the relationship between dopant structure and function. A structurally diverse series of self-n-doped perylene diimides (PDIs) is investigated to study the impact of steric encumbrance, counterion selection, and dopant/PDI tether distance on functional parameters such as doping, stability, morphology, and charge-carrier mobility. The studies show that self-n-doping is best enabled by the use of sterically encumbered ammoniums with short tethers and Lewis basic counterions. Additionally, water is found to inhibit doping, which concludes that thermal degradation is merely a phenomenological feature of certain dopants, and that residual solvent evaporation is the primary driver of thermally activated doping. In situ grazing-incidence wide-angle X-ray scattering studies show that sample annealing increases the π–π stacking distance and shrinks grain boundaries for improved long-range ordering. These features are then correlated to contactless carrier-mobility measurements with time-resolved microwave conductivity before and after thermal annealing. In conclusion, the collective relationships between structural features and functionality are finally used to establish explicit self-n-dopant design principles for the future design of materials with improved functionality.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Encapsulation of Ba in InSb Framework Introduces Chirality in Clathrate-Like BaIn 4 Sb 4

The discovery of Zintl compounds remains a powerful strategy for identifying materials with tunable electronic and thermal transport properties. During a concerted search for new inorganic clathrates with In–Sb frameworks, we discovered BaIn 4 Sb 4 . The composition of this phase deviates from that expected for a type-I clathrate with tetrahedral coordination of all In and Sb atoms (Ba 8 In 31 Sb 15 ). Instead, in the chiral structure of BaIn 4 Sb 4 (space group P 3 1 21, No. 152), a part of the In atoms have a trigonal planar coordination of 1In + 2Sb, forming Sb 2 –In–In–Sb 2 nonplanar fragments isostructural to diborane(4) B 2 H 4 with D 2 d symmetry. Ba atoms are located inside 16-vertex In 8 Sb 8 polyhedra, which share vertices and edges to form a chiral framework around the 3 1 screw axes. The title compound is electron-balanced, [Ba 2+ ][In 2+ ] 2 [In 3+ ] 2 [Sb3–] 4 , which was confirmed by characterization of the charge and heat transport properties. BaIn 4 Sb 4 exhibits a low thermal conductivity and high Seebeck coefficient, suggesting its untapped potential for thermoelectric applications. Finally, density functional theory (DFT) calculations indicate that chemical doping may enhance carrier concentration and improve the originally low electrical conductivity, thus enhancing thermoelectric performance.

electrical properties↗