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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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Study of graphene p-n junctions formed by the electrostatic modification of the SiO2 substrate

Abstract We study the transport properties of mm-scale CVD graphene p-n junctions, which are formed in a single gated graphene field effect transistor configuration. Here, an electrical-stressing-voltage technique served to modify the electrostatic potential in the SiO 2 /Si substrate and create the p-n junction. We examine the transport characteristics about the Dirac points that are localized in the perturbed and unperturbed regions in the graphene channel and note the quantitative differences in the Hall effect between the perturbed and unperturbed regions. The results also show that the longitudinal resistance is highly sensitive to the external magnetic field when the Hall bar device operates as a p-n junction.

Science & Technology - Other Topics↗

Optical and photoelectric properties of surface barrier diodes based on n- Hg3In2Te6 crystals

The high radiation resistance of Hg3In2Te6 (MIT) single crystals to large doses of ionizing radiation makes devices quite attractive. Such a feature of the crystal structure has not only important advantages, but also causes serious technological difficulties in doping and controlling the specific resistance within the required limits and type of conductivity of single crystals. These technological difficulties create serious problems when creating structures with a potential barrier, especially with a p-n junction. At the moment, there are no publications on the creation of a p-n junction based on MIT. The only alternative is to create a potential barrier such as a Schottky diode or a metal-dielectric-semiconductor structure. This limits the use of MIT to produce, for example, rectifier diodes that can operate at relatively high reverse bias voltages. The typical resistivity of single crystals of MIT of n-type conductivity, which are used for the manufacture of diodes and photodiodes, is approximately equal to ρ≈103-104 Ω×cm. Such a specific resistance leads to a relatively large resistance of the neutral part of the single crystal, which in turn limits the direct currents of the rectifier diodes and significantly limits an important parameter of photodiodes - the dynamic range of the watt-ampere characteristic. This problem arises from the relatively high series resistance of the substrate. For rectifier diodes, this relatively large series resistance leads to a significant forward bias voltage drop, which reduces both the rectification factor and the amount of rectified current. We have already created diodes and photodiodes on Cr/MIT/Cr single crystals with a specific resistance of ρ≈103-104 Ω×cm. The diodes had relatively small dark currents but had the disadvantage of a relatively large specific resistance of the substrate, which we have already discussed above [1,2,3].

Sklyarchuk, V.↗

AlGaN/GaN Core-Shell Nanofin Diodes on Si Substrates for Vertical GaN Electronics

We demonstrate plasma-assisted MBE selective-area growth of GaN/AlGaN core-shell structures on Si(111) as a path to vertical GaN devices. The selective-area growth enables the full vertical and uniform core-shell fin structures to be realized in a continuous growth without breaking vacuum. TEM images and EDS mapping of the core-shell structures show well-aligned crystal structure and sharp heterointerfaces. Dislocation filtering was observed in STEM imaging of the fin structure. P-N junction diodes fabricated with GaN/AlGaN core-shell structures reveal ideality factors as low as 1.5, and the reverse-bias leakage is consistent with trap-assisted space-charge-limited conduction. While practical challenges exist, including material-related leakage, growth-related challenges and optimization, this demonstration of p-n junction by this method may provide a path to vertical Superjunction device concepts in GaN and related materials.

Xiong, Juncheng [University of Notre Dame, IN (Uni↗

Bridging the gap between molecules and materials in quantum chemistry with localized active spaces

The number of materials that “bridge the gap” between single molecules and extended solids, such as metal-organic frameworks and organic semiconductors, has been increasing. Consequently, there is a growing need for modeling approaches that effectively integrate the real-space molecular perspective employed by computational chemists and the reciprocal-space dispersive perspective employed by computational physicists. Here, we propose the localized active space (LAS) approach as a promising method to successfully bridge this gap. The LAS approach extends the active space concept from multiconfigurational methods such as complete active space self-consistent field theory to multiple molecular fragments via a product-form wave function ansatz. Here, we apply this method to solid state phenomena by treating each unit cell as a fragment with different sets of local quantum numbers (e.g., charge and excitation number). State interaction between these LAS states (LASSI) thus provides a comprehensive basis for the study of charge and energy transfer, meeting and surpassing the capabilities of single-reference fragmentation approaches such as constrained density functional theory (cDFT). Most centrally, we show how combining this LASSI approach with multiconfigurational pair-density functional theory (MC-PDFT) provides an elegant and efficient method to compute band structures that capture multiconfigurational character. We apply the LASSI band structure approach to the computation of band gaps in stretched hydrogen chain, polyacetylene, and bulk nickel oxide (NiO), finding good or excellent quantitative agreement with reference values in all cases. Additionally, we use the LAS basis in one-dimensional model systems to demonstrate its ability to treat difficult solid-state phenomena such as exciton transfer and excitation at p-n junctions.

method development↗

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↗

Coupling of Klein-Andreev resonant states in B⁢i 2 ⁢S⁢r 2 ⁢CaC⁢u 2 ⁢O 8+𝑥 -graphene-B⁢i 2⁢ S⁢r 2 ⁢CaC⁢u 2 ⁢O 8+𝑥 devices

Quantum devices require coherent coupling over macroscopic distances. Recently, resonances due to Klein tunneling and Andreev reflection states (KARS) have been observed in a naturally occurring p-n junction at the interface between B⁢i 2 ⁢S⁢r 2 ⁢CaC⁢u 2 ⁢O 8+𝑥 (BSCCO), a high−⁢𝑇 c superconductor (HTS), and graphene. The resonances appear as conductance oscillations with gating. Here, in this study, we show coupling between the KARS in BSCCO-graphene-BSCCO devices of varying separation (L). The coupling is evidenced by a power-law decay of resonance period as L increases from tens of nanometers to microns. These results demonstrate the long-distance coupling of KARS cavities in graphene-HTS junctions. The length dependence seen in experiments is supported by single-particle spectral functions which show KARS are coupled by transport modes in graphene. The strong coupling between KARS in BSCCO-graphene-BSCCO devices showcases the possibility of HTS-graphene junctions for quantum circuits and unconventional Josephson junctions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

LCO Synthesis by Sol-Gel Method

The synthesis of Lanthanum Cobalt Oxide (LCO) via Sol-Gel method provides a potentially low-cost method of production for a P-type photocatalytic. LCO was prepped from Lanthanum and Nitrate Precursors in Aqueous solution. After a significant amount of water is evaporated, the solution is deposited onto SiO2 substrate via spin-deposition method. After annealing, the samples produce thin film LCO that display thickness of sub-500 nanometers. The samples material profile is confirmed by both Raman spectroscopy and X-Ray Diffraction spectroscopy (XRD). Additionally, two-point probing tested the conductivity of the samples. The thin film samples display characteristics of a P-type photocatalytic and may potentially be used in the formation of a P-N junction for user in water-splitting applications.

36 MATERIALS SCIENCE↗

Role of the junction voltage on the overflow current in light-emitting diodes

Quantum-well (QW)-based light emitters, such as light-emitting diodes (LEDs) and lasers, of various semiconductor materials experience a reduction in their efficiency when operating at higher temperatures, a phenomenon referred to as “thermal droop.” Among the various claims on the origins of thermal droop, an increased overflow current with increasing temperatures is a common contender. Since overflow of carriers can only occur when the junction voltage 𝑉 Junction approaches the built-in voltage 𝑉 BI of any diodes, we develop a simple method relating the difference between 𝑉 Junction and 𝑉 BI to approximate the upper limit of overflow occurring in QW-based light-emitting diodes. The measured difference between 𝑉 Junction and 𝑉 BI of state-of-the-art commercial blue and green In⁢Ga⁢N-based LEDs at temperatures up to ∼450 K suggests negligible overflow. To further experimentally verify the absence of overflow, we perform temperature-dependent electron emission spectroscopy on the same commercial blue and green LEDs and find no evidence of thermally enhanced overflow carriers up to ∼450 K. In agreement with our claims that 𝑉 Junction must approach 𝑉 BI for overflow to occur, two-dimensional temperature-dependent electrical simulations of violet, blue, and green LEDs including alloy disorder and V-defects demonstrate that overflow can be significant in violet LEDs, where the small band offset between the In⁢Ga⁢N QW and Ga⁢N cladding layers due to the larger QW bandgap requires larger 𝑉 Junction to reach standard operating current densities, thereby approaching 𝑉 BI . By contrast, simulations indicate that overflow is negligible in blue and green LEDs, whose smaller QW bandgaps result in smaller quasi-Fermi levels difference to reach significant carrier injection, resulting in a 𝑉 Junction much smaller than 𝑉 BI up to large operating current densities. Considering that overflow is negligible in blue and longer-wavelength LEDs, and our observations of the large thermal droop occurring at low current densities, where Shockley-Read-Hall (SRH) recombination dominates, we conclude that thermally enhanced SRH processes are the most significant contributor to thermal droop. Finally, we also simulate the carrier densities in the different QWs of a multiple-QW LED and observe a reduction in the total carrier density at a given operating current density, which results in a decrease in the total Auger-Meitner current of the LED from just the thermally enhanced carrier redistribution among QWs without taking any possible additional temperature dependence of their recombination coefficients. Taking all this into account, minimizing thermal droop effects in LEDs can be achieved by a reduction in defect density, using wider band gap p-n junction-defining cladding layers, and operating at higher currents.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Exploring transport mechanisms in atomic precision advanced manufacturing enabled pn junctions

We investigate the different transport mechanisms that can occur in pn junction devices made using atomic precision advanced manufacturing at temperatures ranging from cryogenic to room temperature. We first elucidate the potential cause of the anomalous behavior observed in the forward-bias response of these devices in recent cryogenic temperature measurements, which deviates from the theoretical response of a silicon Esaki diode. These anomalous behaviors include current suppression at low voltages in the forward-bias response and a much lower valley voltage at cryogenic temperatures than theoretically expected for a silicon diode. To investigate the potential causes of these anomalies, we studied the effects of a few possible transport mechanisms, including band-to-band tunneling, bandgap narrowing, potential impact of non-Ohmic contacts, band quantization, impact of leakage, and inelastic trap-assisted tunneling, through semi-classical simulations. We find that a combination of two sets of band-to-band tunneling (BTBT) parameters can qualitatively approximate the shape of the tunneling current at low bias. This can arise from band quantization and realignment due to the strong potential confinement in δ-layers. We also find that the lower-than-theoretically-expected valley voltage can be attributed to modifications in the electronic band structure within the δ-layer regions, leading to a significant bandgap narrowing induced by the high density of dopants. Finally, we extend our analyses to room temperature operation and predict that trap-assisted tunneling (TAT) facilitated by phonon interactions may become significant, leading to a complex superposition of BTBT and TAT transport mechanisms in the electrical measurements.

band gap↗

Ultrafast carrier dynamics in multiple quantum well p–i–n photodiodes

Quantum well (QW) structures are widely used in lasers, semiconductor optical amplifiers, and modulators, enabling their monolithic integration on the same substrate. As optoelectronic systems evolve to meet the growing bandwidth demands in the terahertz regime, a deep understanding of ultrafast carrier dynamics in QW structures becomes essential. We introduce a comprehensive model to analyze the ultrafast dynamics of interband photo-excited carriers in QW p–i–n structures and to calculate their frequency response. This model characterizes the entire photocarrier transport process, including carrier escape from QWs and movement across heterojunction interfaces. Additionally, we outline theoretical methods for calculating carrier escape times from both QWs and heterojunction interfaces. Using a GaAs/AlGaAs QW p–i–n structure as a case study, we discuss the effects of carrier escape times from QWs and heterojunction interfaces, as well as carrier transit time through the intrinsic region, on the frequency response of QW p–i–n structures.

Electronic band structure↗