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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Phosphorus doped graphene by inductively coupled plasma and triphenylphosphine treatments

Highlights: • Substitution doping is a promising method for opening the energy band gap of graphene. • Substitution doping with phosphorus in the graphene lattice has numerous advantage such as high band gap, low formation energy, and high net charge density compared to nitrogen. • V{sub dirac} of Inductively coupled plasma (ICP) and triphenylphosphine (TPP) treated graphene was −57 V, which provided clear evidence of n-type doping. • Substitutional doping of graphene with phosphorus is verified by the XPS spectra of P 2p core level and EELS mapping of phosphorus. • The chemical bonding between P and graphene is very stable for a long time in air (2 months). - Abstract: Graphene is considered a host material for various applications in next-generation electronic devices. However, despite its excellent properties, one of the most important issues to be solved as an electronic material is the creation of an energy band gap. Substitution doping is a promising method for opening the energy band gap of graphene. Herein, we demonstrate the substitutional doping of graphene with phosphorus using inductively coupled plasma (ICP) and triphenylphosphine (TPP) treatments. The electrical transfer characteristics of the phosphorus doped graphene field effect transistor (GFET) have a V{sub dirac} of ∼ − 54 V. The chemical bonding between P and C was clearly observed in XPS spectra, and uniform distribution of phosphorus within graphene domains was confirmed by EELS mapping. The capability for substitutional doping of graphene with phosphorus can significantly promote the development of graphene based electronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Measurement of spin-flip probabilities for ultracold neutrons interacting with nickel phosphorus coated surfaces

In this paper, we report a measurement of the spin-flip probabilities for ultracold neutrons interacting with surfaces coated with nickel phosphorus. For 50 μm thick nickel phosphorus coated on stainless steel, the spin-flip probability per bounce was found to be β NiP on SS = (3.3 +1.8, -5.6) X 10 -6 . For 50 μm thick nickel phosphorus coated on aluminum, the spin-flip probability per bounce was found to be β NiP on Al = (3.6 +2.1, -5.9) X 10 -6 . For the copper guide used as reference, the spin flip probability per bounce was found to be β Cu = (6.7 + 5.0, -2.5) X 10 -6 . The results on the nickel phosphorus-coated surfaces may be interpreted as upper limits, yielding β NiP on SS < 6.2 X 10 -6 (90% C.L.) and β NiP on Al < 7.0 X 10 -6 (90% C.L.) for 50 μm thick nickel phosphorus coated on stainless steel and 50 μm thick nickel phosphorus coated on aluminum, respectively. Finally, nickel phosphorus coated stainless steel or aluminum provides a solution when low-cost, mechanically robust, and non-depolarizing UCN guides with a high Fermi potential are needed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Analysis of incentive policies for phosphorus recovery at livestock facilities in the Great Lakes area

Livestock operations have been highly intensified over the last decades, resulting in the advent of large concentrated animal feeding operations (CAFOs). Intensification decreases production costs but also leads to substantial environmental impacts. Specifically, nutrient runoff from livestock waste results in eutrophication, harmful algal blooms, and hypoxia. The implementation of nutrient recovery systems in CAFOs can abate nutrient releases and negative ecosystem responses, although they might negatively affect the economic performance of CAFOs. We design and analyze potential incentive policies for the deployment of phosphorus recovery technologies at CAFOs considering the geospatial vulnerability to nutrient pollution. The case study demonstration consists of 2217 CAFOs in the U.S. Great Lakes area. The results reveal that phosphorus recovery is more economically viable in the largest CAFOs due to economies of scale, although they also represent the largest eutrophication threats. For small and medium-scale CAFOs, phosphorus credits progressively improve the profitability of nutrient management systems. The integration of biogas production does not improve the economic performance of phosphorus recovery systems at most of CAFOs, as they lack enough size to be cost-effective. Furthermore, phosphorus recovery proves to be economically beneficial by comparing the net costs of nutrient management systems with the negative economic impact derived from phosphorus releases. The incentives necessary for avoiding up to 20.7.10 3 ton/year phosphorus releases and achieve economic neutrality in the Great Lakes area are estimated at $223 million/year. Additionally, the fair distribution of limited incentives is studied using a Nash allocation scheme, determining the break-even point for allocating monetary resources.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Black phosphorus saturable absorber for ultrashort pulse generation

Low-dimensional materials, due to their unique and versatile properties, are very interesting for numerous applications in electronics and optoelectronics. Recently rediscovered black phosphorus, with a graphite-like layered structure, can be effectively exfoliated up to the single atomic layer called phosphorene. Contrary to graphene, it possesses a direct band gap controllable by the number of stacked atomic layers. For those reasons, black phosphorus is now intensively investigated and can complement or replace graphene in various photonics and electronics applications. Here, we demonstrate that black phosphorus can serve as a broadband saturable absorber and can be used for ultrashort optical pulse generation. The mechanically exfoliated ∼300 nm thick layers of black phosphorus were transferred onto the fiber core, and under pulsed excitation at 1560 nm wavelength, its transmission increases by 4.6%. We have demonstrated that the saturable absorption of black phosphorus is polarization sensitive. The fabricated device was used to mode-lock an Er-doped fiber laser. The generated optical solitons with the 10.2 nm bandwidth and 272 fs duration were centered at 1550 nm. The obtained results unambiguously show that black phosphorus can be effectively used for ultrashort pulse generation with performances similar or even better than currently used graphene or carbon nanotubes. This application of black phosphorus proves its great potential to future practical use in photonics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Root and Rhizosphere Bacterial Phosphatase Activity Varies with Tree Species and Soil Phosphorus Availability in Puerto Rico Tropical Forest

Climatic conditions in tropical forests combined with the immobility of phosphorus due to sorption on mineral surfaces or result in soils typically lacking in the form of phosphorus (orthophosphate) most easily metabolized by plants and microbes. In these soils, mineralization of organic phosphorus can be the major source for labile inorganic P available for uptake. Both plants and microbes encode for phosphatase enzymes capable of mineralizing a range of organic phosphorus compounds. However, the activity of these enzymes depends on several edaphic factors including P availability and tree or microbial species. Thus, phosphatase activity in both roots and the root microbial community constitute an important role in P mineralization and P nutrient dynamics that are not well studied in tropical forests. We measured phosphatase activity in roots and bacterial isolates from the microbial community of six tree species from three forest sites differing in phosphorus availability in the Luquillo Mountains of Puerto Rico. Root and microbial phosphatase activity were both influenced by tree identity and soil phosphorus availability. However, tree identity had a larger effect on phosphatase activity (effect size = 0.12) than soil phosphorus availability (effect size = 0.07). In addition, lower amounts of P availability corresponded with higher levels of enzyme activity. In contrast, ANOSIM analysis of the weighted UniFrac distance matrix indicates that microbial community composition was more strongly controlled by soil P availability (P value < 0.05). These results indicate that root and rhizosphere microbial phosphatase activity are similarly expressed despite the slightly stronger influence of tree identity on root function and the stronger influence of P availability on microbial community composition. The low levels of orthophosphate in tropical forests, rather than prohibiting growth, have encouraged a variety of functions to adapt to minimal levels of an essential nutrient. Phosphatase activity is one such mechanism that varies in both roots and microbial community members. A thorough understanding of phosphatase activity provides insight into P mineralization in tropical forests, providing not only perspective on ecosystem function of tropical trees and microbial communities, but also in advancing efforts to improve representations of tropical forests in future climates.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Endophyte-Promoted Phosphorus Solubilization in Populus

Phosphorus is an important plant nutrient, but in soils the majority of phosphorus, present in the form of a phosphate, forms metal complexes in soil making it relatively unavailable to plants. Therefore, inorganic phosphate solubilization is an important process of plant growth promotion by plant associated bacteria and fungi. Non nodulating plant species have been shown to thrive in low-nutrient environments, in some instances by relying on plant associated microorganisms called endophytes. These microorganisms live within the plant and help supply nutrients for the plant. Despite their potential enormous environmental importance, there are a limited number of studies looking at the direct molecular impact of phosphate solubilizing endophytic bacteria on the host plant. In this work, we studied the impact of two endophyte strains of wild poplar (Populus trichocarpa) that solubilize phosphate. Using a combination of x-ray imaging, spectroscopy methods, and proteomics we report direct evidence of endophyte-promoted phosphorus uptake in poplar. We found that the solubilized phosphate inside the plant may react and become insoluble again suggesting that the phosphate could be re-released within the plant by endophytes. Using synchrotron x-ray fluorescence spectromicroscopy combined with x-ray absorption near-edge structure, we visualized the nutrient phosphorus inside poplar roots inoculated by the selected endophytes and found the phosphorus in both forms of organic and inorganic phosphates inside the root. Tomography-based root imaging revealed a markedly different root biomass and root architecture for poplar samples inoculated with the phosphate solubilizing bacteria strains. Proteomics characterization on poplar roots coupled with protein network analysis revealed novel proteins and metabolic pathways with possible involvement in endophyte enriched phosphorus uptake. These findings suggest an important role of endophytes for phosphorus acquisition and provide a deeper understanding of the critical symbiotic associations between poplar and the endophytic bacteria.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Phosphorus-rich stars with unusual abundances are challenging theoretical predictions

Almost all chemical elements have been made by nucleosynthetic reactions in various kind of stars and have been accumulated along our cosmic history. Among those elements, the origin of phosphorus is of extreme interest because it is known to be essential for life such as we know on Earth. However, current models of (Galactic) chemical evolution under-predict the phosphorus we observe in our Solar System. Here we report the discovery of 15 phosphorus-rich stars with unusual overabundances of O, Mg, Si, Al, and Ce. Phosphorus-rich stars likely inherit their peculiar chemistry from another nearby stellar source but their intriguing chemical abundance pattern challenge the present stellar nucleosynthesis theoretical predictions. Specific effects such as rotation or advanced nucleosynthesis in convective-reactive regions in massive stars represent the most promising alternatives to explain the existence of phosphorus-rich stars. The phosphorus-rich stars progenitors may significantly contribute to the phosphorus present on Earth today.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Synthesis and optical properties of phosphorus doped ZnO: X-ray absorption, X-ray emission, and X-ray excited optical luminescence studies

Abstract Over the past decades, zinc oxide semiconductor and its derivatives have been extensively developed because of its optoelectronic properties. Since ZnO is an intrinsic n-type semiconductor, how to synthesize high-quality p-type ZnO semiconductors and investigate their optoelectronic properties and local chemical structures are important and necessary. In this article, two studies of synthesizing both undoped and phosphorus-doped ZnO nanostructures by hydrothermal method and chemical vapor deposition (CVD) technique are presented. Scanning electron microscopy (SEM) and laboratory X-ray diffraction (XRD) are used to track the surface morphology and the crystalline structure of both undoped and phosphorus doped ZnO nanostructures, respectively. X-ray absorption near edge structures (XANES), X-ray emission spectroscopy (XES) and X-ray excited optical luminescence (XEOL) are also used to determine the local chemical information of both undoped and phosphorus-doped ZnO nano/microstructures such as local symmetry and optical properties. It is found that the phosphorus is successfully doped into the surface of ZnO and substituted the Zn. The phosphorus-doped ZnO products have better crystallinity and less oxygen vacancies on the surface. These two are correlated as one leads to the other. The XEOL results suggest that the average bandgap for undoped and phosphorus doped ZnO is the same, 3.24 eV. The second derivative of the absorption-emission spectra yields the fundamental bandgap for undoped ZnO and phosphorus-doped ZnO is 3.25 eV. The implication of this observation is discussed.

Chemistry↗
NASA NTRS1983

Mode of incorporation of phosphorus in Hg(0.8)Cd(0.2)Te

Selim and Kroeger (1977) have studied the mode of incorporation of phosphorus in CdTe. According to their findings, phosphorus behaves amphoterically in CdTe acting as an acceptor interstitially and on Te lattice sites, and as a triple donor on Cd lattice sites. The present investigation is concerned with the role of phosphorus in Hg(0.8)Cd(0.2)Te, taking into account Hall-effect and mobility measurements on phosphorus-doped crystals quenched from a temperature in the range from 450 to 600 C subsequent to anneals in different partial pressures of Hg. It is found that the behavior of phosphorus in Hg(0.8)Cd(0.2)Te is similar to that established for CdTe, except that all the electrically active phosphorus defect centers in Hg(0.8)Cd(0.2)Te appear to be only singly ionized. At low Hg pressure, phosphorus is incorporated as a single donor occupying Hg lattice sites, and at high Hg pressure, as a single acceptor on interstitial sites and Te lattice sites.

Vydyanath, H. R.↗
NASA NTRS2002

Photoabsorption Study of Bacillus megaterium, DNA and Related Biological Materials in the Phosphorus K-edge Region

We have measured the x-ray transmission spectra of several biologically related samples in the phosphorus K-edge absorption region. These include elemental red phosphorus, hydrated sodium phosphate (Na3PO4.12H2O), deoxyribonucleic acid (DNA), adenosinetriphosphate (ATP), diolylphosphatidyl choline (DOPC), and Bacillus megaterium spores. Elemental red phosphorus essentially displays an edge-jump. All other spectra are similar in form and energy position. Each spectrum for these substances is dominated by a narrower, more intense first peak and a broader but less intense second peak. The corresponding K-edge absorption thresholds are shifted towards higher energy relative to that for elemental red phosphorus, as expected for increasing degrees of phosphorus oxidation. The B. megaterium spectrum has aspects common to both the phosphate and DNA spectra and is therefore interpreted as a composite of spectra arising from DNA/RNA and phosphates within the spore. The B. megaterium spore spectrum provides needed information for resonant radiation damage studies in the phosphorus K-edge absorption region by identifying candidate photoexcitations. In addition,the absorption spectra will be useful in macromolecular crystallography studies employing anomalous dispersion effects at the phosphorus K-edge.

Frigo, Sean P.↗
NASA NTRS2003

Photoabsorption study of Bacillus megaterium, DNA and Related Biological Materials in the Phosphorus K-edge Region

We have measured the x-ray transmission spectra of several biologically related samples in the phosphorus K-edge absorption region. These include red phosphorus, hydrated sodium phosphate (Na3PO4 12 H2O), deoxyribonucleic acid (DNA), adenosinetriphosphate (ATP), diolylphosphatidyl choline (DOPC), and Bacillus megaterium spores. Red phosphorus essentially displays an edge-jump. All other spectra are similar in form and energy position, where each is dominated by a narrower, more intense first peak and a broader but less intense second peak. The corresponding K-edge absorption thresholds are shifted towards higher energy relative to that for red phosphorus, as expected for increasing degrees of phosphorus oxidation. The B.meguterium spectrum has aspects common to both the phosphate and DNA spectra and is therefore interpreted as a composite of spectra arising from DNA/RNA and phosphates within the spore. The B. megaterium spore spectrum provides needed information for resonant radiation damage studies in the phosphorus K-edge absorption region by identifying candidate photoexcitations. In addition, the absorption spectra will be useful in macromolecular crystallography studies employing anomalous dispersion effects at the phosphorus K-edge.

Frigo, Sean P.↗
NASA NTRS2002

Phosphorus Equilibria Among Mafic Silicate Phases

Phosphorus incorporation in major rock-forming silicate minerals has the following implications: (1) Reactions between phosphorus-hosting major silicates and accessory phosphates, which are also major trace element carriers, may control the stability of the latter and thus may affect the amount of phosphorus and other trace elements released to the coexisting melt or fluid phase. (2) Less of a phosphate mineral is needed to account for the bulk phosphorus of planetaty mantles. (3) During partial melting of mantle mineral assemblages or equilibrium fractional crystallization of basaltic magmas, and in the absence or prior to saturation with a phosphate mineral, silicate melts may become enriched in phosphorus, especially in the geochemically important low melt fraction regime, Although the small differences in the ionic radii of IVp5+, IVSi4+, and IV Al3+ makes phosphoms incorporation into crystalline silicates perhaps unsurprising, isostructural silicate and phosphate crystalline solids do not readily form solutions, e.g., (Fe, Mg)2SiO4 vs. LiMgPO4, SiO)2 VS. AlPO4. Nonetheless, there are reports of, poorly characterized silico-phosphate phases in angrites , 2-4 wt% P2O5 in olivine and pyroxene grains in pallasites and reduced terestrial basalts which are little understood but potentially useful, and up to 17 wt% P2O5 in olivine from ancient slags. However, such enrichments are rare and only underscore the likelihood of phosphoms incorporation in silicate minerals. The mechanisms that allow phosphorus to enter major rock-forming silicate minerals (e.g., Oliv, Px, Gt) remain little understood and the relevant data base is limited. Nonetheless, old and new high-pressure (5-10 GPa) experimental data suggest that P2O5 wt% decreases from silica-poor to silica-rich compositions or from orthosilicate to chain silicate structures (garnet > olivine > orthopyroxene) which implies that phosphorus incorporation in silicates is perhaps more structure-than site-specific. The data also indicate that DXVliQP2O5 decrease in the same order, but DOVLiQP2O5 and DOpx/LiQP205 are likely constant, respectively equal to 0.08(3) and 0.007(4), in contrast, DG1ILiQP205 increases from 0.15(3) to 0.36(10) as garnet becomes majoritic, thus silica-enriched, and may also depend on liquid composition (SiO2, P2O5 and Na2O wt%).

Berlin, Jana↗
DOE OSTI2015

Investigations into the chemical structure based selectivity of the microfabricated nitrogen-phosphorus detector

The nitrogen and phosphorus atoms are constituents of some of the most toxic chemical vapors. Nitrogen-phosphorus gas chromatograph detectors (NPDs) rely on selective ionization of such compounds using ionization temperatures typically greater than 600 °C. NPDs have previously been reported to be 7*10 4 × and 10 5 × more sensitive for nitrogen and phosphorus, respectively, than for carbon. Presented here is an investigation of the structure-based selectivity of a microfabricated nitrogen-phosphorus detector (μNPD). The μNPD presented here is smaller than a dime and can be placed in a system that is 1/100th the size of a commercial NPD. Comparison of responses of such devices to homologous anilines (p-methoxyaniline, p-fluoroaniline, and aniline) revealed that detection selectivity, determined by the ratio of μNPD to nonselective flame ionization detector (FID) peak areas, is correlated with acid disassociation pK a values for the respective analine. Selectivity was determined to be greatest for p-methoxyaniline, followed by p-fluoroaniline, with aniline having the smallest response. The limit of detection for a nitrogen containing chemical, p-methoxyaniline, using the μNPD was determined to be 0.29 ng compared to 59 ng for a carbon chemical containing no nitrogen or phosphorus, 1,3,5-trimethybenzene. The μNPD presented here has increased detection for nitrogen and phosphorus compared to the FID and with a slight increase in detection of carbon compounds compared to commercial NPD's sensitivity to nitrogen and carbon.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

Competitive grain boundary segregation of phosphorus and carbon governs delamination crack in a ferritic steel

Highlights: • Trace amounts of P in the steel cause delamination in case of Lt-high Temp. holding. • Anisotropic microstructure did not affect the delamination in this study. • Crack-linked GBs in Lt-high Temp. steel had higher P and lower C segregation. • Crack-interrupt GBs in St-high Temp. steel had lower P and higher C segregation. • Competitive segregation controlled by high Temp. holding time affects delamination. - Abstract: The present study aims at unveiling the influence of trace amounts of phosphorus on the macro-scale delamination in a ferritic steel. Two different steels with trace amounts of phosphorus were examined to reveal the cause: One was made by long-time high temperature holding to maximize the phosphorus segregation, and the other one was made by short-time high temperature holding to minimize the phosphorus segregation. The atom probe results at the grain boundaries ahead of the delamination-related cracks provide a strong evidence that phosphorus-enrichment and carbon-depletion for the long-time high temperature holding induces a larger degree of delamination as compared to the short-time high temperature holding. Reasons for the different segregation tendency were discussed by correlating the isothermal holding time at high temperature and the competitive segregation between phosphorus and carbon.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Diverse and tunable electronic structures of single-layer metal phosphorus trichalcogenides for photocatalytic water splitting

The family of bulk metal phosphorus trichalcogenides (APX{sub 3}, A = M{sup II}, M{sub 0.5}{sup I}M{sub 0.5}{sup III}; X = S, Se; M{sup I}, M{sup II}, and M{sup III} represent Group-I, Group-II, and Group-III metals, respectively) has attracted great attentions because such materials not only own magnetic and ferroelectric properties, but also exhibit excellent properties in hydrogen storage and lithium battery because of the layered structures. Many layered materials have been exfoliated into two-dimensional (2D) materials, and they show distinct electronic properties compared with their bulks. Here we present a systematical study of single-layer metal phosphorus trichalcogenides by density functional theory calculations. The results show that the single layer metal phosphorus trichalcogenides have very low formation energies, which indicates that the exfoliation of single layer APX{sub 3} should not be difficult. The family of single layer metal phosphorus trichalcogenides exhibits a large range of band gaps from 1.77 to 3.94 eV, and the electronic structures are greatly affected by the metal or the chalcogenide atoms. The calculated band edges of metal phosphorus trichalcogenides further reveal that single-layer ZnPSe{sub 3}, CdPSe{sub 3}, Ag{sub 0.5}Sc{sub 0.5}PSe{sub 3}, and Ag{sub 0.5}In{sub 0.5}PX{sub 3} (X = S and Se) have both suitable band gaps for visible-light driving and sufficient over-potentials for water splitting. More fascinatingly, single-layer Ag{sub 0.5}Sc{sub 0.5}PSe{sub 3} is a direct band gap semiconductor, and the calculated optical absorption further convinces that such materials own outstanding properties for light absorption. Such results demonstrate that the single layer metal phosphorus trichalcogenides own high stability, versatile electronic properties, and high optical absorption, thus such materials have great chances to be high efficient photocatalysts for water-splitting.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Large improvement of phosphorus incorporation efficiency in n-type chemical vapor deposition of diamond

Microwave plasma enhanced chemical vapor deposition is a promising way to generate n-type, e.g., phosphorus-doped, diamond layers for the fabrication of electronic components, which can operate at extreme conditions. However, a deeper understanding of the doping process is lacking and low phosphorus incorporation efficiencies are generally observed. In this work, it is shown that systematically changing the internal design of a non-commercial chemical vapor deposition chamber, used to grow diamond layers, leads to a large increase of the phosphorus doping efficiency in diamond, produced in this device, without compromising its electronic properties. Compared to the initial reactor design, the doping efficiency is about 100 times higher, reaching 10%, and for a very broad doping range, the doping efficiency remains highly constant. It is hypothesized that redesigning the deposition chamber generates a higher flow of active phosphorus species towards the substrate, thereby increasing phosphorus incorporation in diamond and reducing deposition of phosphorus species at reactor walls, which additionally reduces undesirable memory effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Phosphorus out-diffusion in laser molten silicon

Laser doping via liquid phase diffusion enables the formation of defect free pn junctions and a tailoring of diffusion profiles by varying the laser pulse energy density and the overlap of laser pulses. We irradiate phosphorus diffused 100 oriented p-type float zone silicon wafers with a 5 μm wide line focused 6.5 ns pulsed frequency doubled Nd:YVO{sub 4} laser beam, using a pulse to pulse overlap of 40%. By varying the number of laser scans N{sub s} = 1, 2, 5, 10, 20, 40 at constant pulse energy density H = 1.3 J/cm{sup 2} and H = 0.79 J/cm{sup 2} we examine the out-diffusion of phosphorus atoms performing secondary ion mass spectroscopy concentration measurements. Phosphorus doping profiles are calculated by using a numerical simulation tool. The tool models laser induced melting and re-solidification of silicon as well as the out-diffusion of phosphorus atoms in liquid silicon during laser irradiation. We investigate the observed out-diffusion process by comparing simulations with experimental concentration measurements. The result is a pulse energy density independent phosphorus out-diffusion velocity v{sub out} = 9 ± 1 cm/s in liquid silicon, a partition coefficient of phosphorus 1 < k{sub p} < 1.1 and a diffusion coefficient D = 1.4(±0.2)cm{sup 2}/s × 10{sup −3 }× exp[−183 meV/(k{sub B}T)].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Simulation of nucleation and growth of atomic layer deposition phosphorus for doping of advanced FinFETs

Simulations for the nucleation and growth of phosphorus films were carried out using density functional theory. The surface was represented by a Si{sub 9}H{sub 12} truncated cluster surface model with 2 × 1-reconstructured (100) Si-OH terminations for the initial reaction sites. Chemistries included phosphorous halides (PF{sub 3}, PCl{sub 3}, and PBr{sub 3}) and disilane (Si{sub 2}H{sub 6}). Atomic layer deposition (ALD) reaction sequences were illustrated with three-dimensional molecular models using sequential PF{sub 3} and Si{sub 2}H{sub 6} reactions and featuring SiFH{sub 3} as a byproduct. Exothermic reaction pathways were developed for both nucleation and growth for a Si-OH surface. Energetically favorable reactions for the deposition of four phosphorus atoms including lateral P–P bonding were simulated. This paper suggests energetically favorable thermodynamic reactions for the growth of elemental phosphorus on (100) silicon. Phosphorus layers made by ALD are an option for doping advanced fin field-effect transistors (FinFETs). Phosphorus may be thermally diffused into the silicon or recoil knocked in; simulations of the recoil profile of phosphorus into a FinFET surface are illustrated.

36 MATERIALS SCIENCE↗