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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Phonon- and defect-limited electron and hole mobility of diamond and cubic boron nitride: A critical comparison

Diamond and cBN are two of the most promising ultra-wide bandgap semiconductors for applications in high-power high-frequency electronic devices. Despite extensive studies on carrier transport in these materials, there are large discrepancies in their reported carrier mobilities. In this work, we investigate the phonon- and dopant-limited electron and hole mobilities of cBN and diamond with atomistic first-principles calculations in order to understand their fundamental upper bounds to carrier transport. Our results show that although the phonon-limited electron mobilities are comparable between cBN and diamond, the hole mobility is significantly lower in cBN due to its heavier hole effective mass. Moreover, although lattice scattering dominates the mobility at low doping, neutral impurity scattering becomes the dominant scattering mechanism at higher dopant concentrations due to the high dopant ionization energies. Our analysis provides critical insights and reveals the intrinsic upper limits to the carrier mobilities of diamond and cBN as a function of doping and temperature for applications in high-power electronic devices.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Effect of substrate temperature on sputter-deposited boron carbide films

Sputter deposition of B4C films with tailored physical properties remains a challenge. Here, we systematically study how substrate temperature influences the properties of B4C films deposited by direct current magnetron sputtering onto planar substrates held at temperatures in the range of 100-510°C. Results show that all films are amorphous stoichiometric B4C, with low O content of ~1 at. %. Films deposited onto substrates at 100°C exhibit high compressive residual stress and decreased mechanical properties. Therefore, for elevated substrate temperatures in the range of 180-510°C, film mass density, surface roughness, Young’s modulus, and hardness are weakly dependent on substrate temperature. However, in this temperature range, an increase in substrate temperature leads to larger residual compressive stress accompanied by a corresponding reduction in the concentration of nanoscale inhomogeneities. At least for the landing atom ballistics conditions studied here, a substrate temperature range of ~185-250°C is optimum for growing films with near-zero intrinsic residual stress. The overall weak substrate temperature dependence of film properties revealed in this work is favorable for the development of a robust deposition process, particularly for the case of deposition onto non-planar substrates where temperature control is often challenging.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Magnetron sputter deposition of boron carbide in Ne and Ar plasmas

Conventional magnetron sputter deposition of B 4 C uses Ar as the working gas. In this report we explore the magnetron sputter deposition of B 4 C with a Ne plasma, which is expected to exhibit larger sputtering yields than Ar. We study properties of films deposited with different substrate tilt angles with the magnetron source operated in either direct-current (DC) or radio-frequency (RF) mode in an Ar or Ne plasma. Results show that the B 4 C film properties are determined by a combination of sputtering ballistics and effects of the working gas on the plasma discharge and gas phase scattering of depositing species flux. At constant discharge power, deposition rates for Ar and Ne plasmas are similar, which is attributed to balancing effects of a higher ballistic sputtering yield of Ne and lower ion flux to the target. Both depositing B and C neutral species and bombarding ions have higher energies for the case of Ne plasmas. Films deposited with the RF-driven Ne plasma exhibit a uniform non-columnar structure, lowest oxygen impurity content, and highest mass density and mechanical properties at a cost of Ne incorporation and larger compressive residual stress.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Thermal relaxation of strain and twist in ferroelectric hexagonal boron nitride moiré interfaces

New properties can arise at van der Waals (vdW) interfaces hosting a moiré pattern generated by interlayer twist and strain. However, achieving precise control of interlayer twist/strain remains an ongoing challenge in vdW heterostructure assembly, and even subtle variation in these structural parameters can create significant changes in the moiré period and emergent properties. Characterizing the rate of interlayer twist/strain relaxation during thermal annealing is critical to establish a thermal budget for vdW heterostructure construction and may provide a route to improve the homogeneity of the interface or to control its final state. Here, we characterize the spatial and temporal dependence of interfacial twist and strain relaxation in marginally-twisted hBN/hBN interfaces heated under conditions relevant to vdW heterostructure assembly and typical sample annealing. We find that the ferroelectric hBN/hBN moiré at very small twist angles (θ ≤ 0.1°) relaxes minimally during annealing in air at typical assembly temperatures of 170°C. However, at 400°C, twist angle relaxes significantly, accompanied by a decrease in spatial uniformity. Uniaxial heterostrain initially increases and then decreases over time, becoming increasingly non-uniform in direction. Structural irregularities such as step edges, contamination bubbles, or contact with the underlying substrate result in local inhomogeneity in the rate of relaxation.

2D materials↗
DOE OSTI2025

Sputtered ferroelectric aluminum scandium boron nitride (Al 1−x−y B x Sc y N)/ n -GaN heterostructures

This work demonstrates ferroelectric switching in magnetron sputtered Al 1−x−y B x Sc y N/ n -GaN heterostructures. Using high power impulse magnetron sputtering, a silicon doped n -GaN bottom electrode with an electron concentration of 6.0 × 10 19 cm −3 is grown on c-plane sapphire. Al 1−x−y B x Sc y N films are prepared on the GaN surface with Al:B:Sc ratios that produce tensile, lattice matched, or compressive epitaxial strains. X-ray diffraction shows that lattice matched and compressively strained Al 1−x−y B x Sc y N compositions are pseudomorphic, while partial relaxation is observed for tensilely strained Al 1−x−y B x Sc y N/ n -GaN heterostructures. Electrically, the Al 1−x−y B x Sc y N/ n -GaN stacks show robust hysteresis; the P–E loops are fully saturated with both lattice matched and compressively strained Al 1−x−y B x Sc y N compositions exhibiting remanent polarization values of 135 μC/cm 2 . For comparison, Al 1−x−y B x Sc y N films are also prepared on metal organic chemical vapor deposition and single crystal GaN substrates to extend strain and morphology trends to more common substrate types. This report validates that sputter deposition is a feasible technique for fabricating strain-tunable ferroelectric III–N heterostructures with high crystalline fidelity and smooth surface morphologies.

42 ENGINEERING↗
DOE OSTI2025

Effects of hydrogen on sputter-deposited boron carbide films

Sputter deposition of B 4 C films requires precise control over the microstructure and the nucleation and growth of nodular defects. Here, we study the properties of B 4 C films deposited with substrate holder temperatures of 250, 450, or 510 °C and different substrate tilt angles by direct-current magnetron sputtering in either pure Ar or a mixture of 4% H 2 in Ar as the working gas. Results show that the addition of H 2 reduces the impedance of the plasma discharge, resulting in larger discharge currents at constant power, which is attributed to a lower ionization potential of H 2 than Ar. More importantly, films deposited with the H 2 containing plasma exhibit lower oxygen impurity incorporation, a lower density of nodular defects, and suppressed columnar microstructure. These results demonstrate the effectiveness of such a plasma doping approach to improve the properties of B 4 C films.

Wong, M. S. [Lawrence Livermore National Laborator↗
DOE OSTI2021

Line identification of boron and nitrogen emissions in EUV and VUV wavelength ranges in the impurity powder dropping experiments of LHD and its application to spectroscopic diagnostics

An impurity powder dropper was installed in the 21st campaign of the Large Helical Device experiment (Oct. 2019–Feb. 2020) under a collaboration between the National Institute for Fusion Science and the Princeton Plasma Physics Laboratory for the purposes of real-time wall conditioning and edge plasma control. In order to assess the effective injection of the impurity powders, spectroscopic diagnostics were applied to observe line emission from the injected impurity. Therefore, extreme-ultraviolet (EUV) and vacuum-ultraviolet (VUV) emission spectra were analyzed to summarize observable impurity lines with B and BN powder injection. Emission lines released from B and N ions were identified in the EUV wavelength range of 5–300 Å measured using two grazing incidence flat-field EUV spectrometers and in the VUV wavelength range of 300–2400 Å measured using three normal incidence 20 cm VUV spectrometers. BI–BV and NIII–NVII emission lines were identified in the discharges with the B and BN powder injection, respectively. Useful B and N emission lines which have large intensities and are isolated from other lines were successfully identified as follows: BI (1825.89, 1826.40) Å (blended), BII 1362.46 Å, BIII (677.00, 677.14, 677.16) Å (blended), BIV 60.31 Å, BV 48.59 Å, NIII (989.79, 991.51, 991.58) Å (blended), NIV 765.15 Å, NV (209.27, 209.31) Å (blended), NVI 1896.80 Å, and NVII 24.78 Å. Applications of the line identifications to the advanced spectroscopic diagnostics were demonstrated, such as the vertical profile measurements for the BV and NVII lines using a space-resolved EUV spectrometer and the ion temperature measurement for the BII line using a normal incidence 3 m VUV spectrometer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Magnetic multilayer edges in Bernal-stacked hexagonal boron nitride

Single-layer h-BN is known to have edges with unique magnetism; however, in the commonly fabricated multilayer AA'-h-BN, edge relaxations occur that create interlayer bonds and eliminate the unpaired electrons at the edge. Recently, a robust method of growing the unconventional Bernal-stacked h-BN (AB-h-BN) has been reported. Here, we use theoretical approaches to investigate the nitrogen-terminated zigzag edges in AB-h-BN that can be formed in a controlled fashion using a high-energy electron beam. We find that these "open"edges remain intact in bilayer and multilayer AB-h-BN, enabling researchers potentially to investigate these edge states experimentally. We also investigate the thermodynamics of the spin configurations at the edge by constructing a lattice model that is based on parameters extracted from a set of first-principles calculations. We find that the edge spins in neighboring layers interact very weakly, resulting in a sequence of independent spin chains in multilayer samples. By solving this model using Monte Carlo simulations, we can determine nm-scale correlation lengths at liquid-N 2 temperatures and lower. At low temperatures, these edges may be utilized in magnetoresistance and spintronics applications.

1-dimensional spin chains↗
DOE OSTI2021

Room-temperature superconductivity in boron- and nitrogen-doped lanthanum superhydride

Recent theoretical and experimental studies of hydrogen-rich materials at megabar pressures (i.e., >100 GPa) have led to the discovery of very high-temperature superconductivity in these materials. Lanthanum superhydride LaH10 has been of particular focus as the first material to exhibit a superconducting critical temperature (T c ) near room temperature. Experiments indicate that the use of ammonia borane as the hydrogen source can increase the conductivity onset temperatures of lanthanum superhydride to as high as 290 K. In this work, we examine the doping effects of B and N atoms on the superconductivity of LaH 10 in its fcc ($Fm\bar{3}m$) clathrate structure at megabar pressures. Doping at H atomic positions strengthens the H 32 cages of the structure to give higher phonon frequencies that enhance the Debye frequency and thus the calculated T c . The predicted T c can reach 288 K in LaH 9.985 N 0.015 within the average high-symmetry structure at 240 GPa. The remarkably large shift in T c to higher values produced by small degrees of chemical doping opens the prospect for the creation of still higher-temperature superconductivity in superhydrides potentially at even lower-pressure conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Ferroelectricity in boron-substituted aluminum nitride thin films

This manuscript demonstrates ferroelectricity in B-substituted AlN thin films and a complementary set of first-principles calculations to understand their structure-property relationships. Al 1–x B x N films are grown by dual-cathode reactive magnetron sputtering on (110)W/(001)Al 2 O 3 substrates at 300°C at compositions spanning x = 0 to x = 0.20. X-ray diffraction studies indicate a decrease in both the c and a lattice parameters with increasing B concentration, resulting in a decrease in unit cell volume and a constant c/a axial ratio of 1.60 over this composition range. Films with 0.02 ≤ x ≤ 0.15 display ferroelectric switching with remanent polarizations exceeding 125 μCcm –2 while maintaining band gap energies of > 5.2eV. The large band gap allows low frequency hysteresis measurement (200 Hz) with modest leakage contributions. At B concentrations of x > 0.15, c-axis orientation deteriorates and ferroelectric behavior is degraded. Furthermore, density-functional theory calculations corroborate the structural observations and provide predictions for the wurtzite u parameter, polarization reversal magnitudes, and composition-dependent coercive fields.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Radio-frequency magnetron sputter deposition of ultrathick boron carbide films

The deposition of thick B 4 C films with low residual stress by conventional direct-current magnetron sputtering is accompanied by the formation of dust particulates contaminating the target, chamber, and substrates and leading to the formation of nodular defects in films. Here, we demonstrate that the formation of particulates is greatly reduced during radio-frequency magnetron sputtering (RFMS). We systematically study properties of B 4 C films deposited by RFMS with a substrate temperature of 330 °C, a target-to-substrate distance of 10 cm, Ar working gas pressure in the range of 4.5–12.0 mTorr (0.6–1.6 Pa), and substrate tilt angles of 0°–80°. All films are x-ray amorphous. A columnar structure develops with increasing either Ar pressure or substrate tilt. For columnar films, the column tilt angle decreases with increasing Ar pressure, which we attribute to a corresponding increase in the width of the distribution of impact angles of deposition flux. In contrast to the Keller–Simmons rule, the deposition rate increases with increasing Ar pressure, which suggests a better coupling of the RF energy to the plasma processes that lead to target sputtering at higher pressures. There is a critical substrate tilt angle above which the total residual stress is close to zero. This critical substrate tilt angle is ~0° for an Ar pressure of 12 mTorr (1.6 Pa). The lower residual stress state, necessary for depositing ultrathick films, is characterized by a larger concentration of nanoscale inhomogeneities and decreased mechanical properties. Based on these results, RFMS deposition of 60-μm-thick B 4 C films is demonstrated.

36 MATERIALS SCIENCE↗