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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Assessment of the Polycyclic Aromatic Hydrocarbon-Diffuse Interstellar Band Proposal

The potential link between neutral and/or ionized polycyclic aromatic hydrocarbons (PAHs) and the diffuse interstellar band (DIB) carriers is examined. Based on the study of the general physical and chemical properties of PAHs, an assessment is made of their possible contribution to the DIB carriers. It is found that, under the conditions reigning in the diffuse interstellar medium, PAHs can be present in the form of neutral molecules as well as positive and/or negative ions. The charge distribution of small PAHs is dominated, however, by two charge states at one time with compact PAHs present only in the neutral and cationic forms. Each PAH has a distinct spectral signature depending on its charge state. Moreover, the spectra of ionized PAHs are always clearly dominated by a single band in the DIB spectral range. In the case of compact PAH ions, the strongest absorption band is of type A (i.e., the band is broad, falls in the high energy range of the spectrum, and possess a large oscillator strength), and seems to correlate with strong and broad DIBs. In the case of non-compact PAH ions, the strongest absorption band is of type I (i.e., the band is narrow, falls in the low energy range of the spectrum, and possess a small oscillator strength), and seems to correlate with weak and narrow DIBs. Potential molecular size and structure constraints for interstellar PAHs are derived by comparing known DIB characteristics to the spectroscopic properties of PAHs. It is found that: (i) Only neutral PAHs larger than about 30 carbon atoms could, if present, contribute to the DIBs. (ii) For compact PAHs, only ions with less than about 250 carbon atoms could, if present, contribute to the DIBs. (iii) The observed distribution of the DIBs between strong/moderate and broad bands on the one hand and weak and narrow bands on the other hand can easily be interpreted in the context of the PAH proposal by a distribution between compact and non-compact PAH ions, respectively. A plausible correlation between PAH charge states and DIB "families" is thus provided by the PAH-DIB proposal. Following this proposal, DIB families would provide tracers of conditions within a cloud which globally determine the relative importance of cations, anions, and neutral species, rather than tracers of a specific species. Observational predictions are given to establish the viability of the PAH hypothesis. It is concluded that small PAH ions are very promising candidates as DIB carriers provided their population is dominated by a finite number (100-200) of species. A key test for the PAH proposal, consisting of laboratory and astronomical investigations of the ultraviolet range, is called for.

Salama, Farid↗
NASA NTRS2003

Wavelength Shifts of the 7.7 Micron Emission Band in Reflection Nebulae

Using spatial-spectral data cubes of reflection nebulae obtained by ISOCAM, we have observed a shift in the central wavelength of the 7.7 micron band within several reflection nebulae. The band shifts progressively from approx. 7.8 microns near the edge of the nebulae to approx. 7.6 microns towards the center of the nebulae. The ratio of the 11.3/7.7 micron bands also changes with distance from the central star, first rising from the center towards the edge of the nebula, then falling at the largest distances from the star, consistent with the 11.3/7.7 micron band ratio being controlled by the PAH ionization state. The behavior of the 7.7 micron band center can be explained either by assuming that anions are the origin of the 7.85 micron band and cations the 7.65 micron band, or that the band center wavelength depends on the chemical nature of the PAHs.

Bregman, Jesse↗
NASA NTRS1996

Assessment of the polycyclic aromatic hydrocarbon-diffuse interstellar band proposal

The potential link between neutral and/or ionized polycyclic aromatic hydrocarbons (PAHs) and the diffuse interstellar band (DIB) carriers is examined. Based on the study of the general physical and chemical properties of PAHs, an assessment is made of their possible contribution to the DIB carriers. It is found that, under the conditions reigning in the diffuse interstellar medium, PAHs can be present in the form of neutral molecules as well as positive and/or negative ions. The charge distribution of small PAHs is dominated, however, by two charge states at one time with compact PAHs present only in the neutral and cationic forms. Each PAH has a distinct spectral signature depending on its charge state. Moreover, the spectra of ionized PAHs are always clearly dominated by a single band in the DIB spectral range. In the case of compact PAH ions, the strongest absorption band is of type A (i.e., the band is broad, falls in the high-energy range of the spectrum, and possesses a large oscillator strength), and seems to correlate with strong and broad DIBs. For noncompact PAH ions, the strongest absorption band is of type I (i.e., the band is narrow, falls in the low-energy range of the spectrum, and possesses a small oscillator strength), and seems to correlate with weak and narrow DIBs. Potential molecular size and structure constraints for interstellar PAHs are derived by comparing known DIB characteristics to the spectroscopic properties of PAHs. It is found that (i) only neutral PAHs larger than about 30 carbon atoms could, if present, contribute to the DIBs. (ii) For compact PAHs, only ions with less than about 250 carbon atoms could, if present, contribute to the DIBs. (iii) The observed distribution of the DIBs between strong/moderate and broad bands on the one hand and weak and narow bands on the other can easily be interpreted in the context of the PAH proposal by a distribution of compact and noncompact PAH ions, respectively. A plausible correlation between PAH charge states and DIB "families" is thus provided by the PAH-DIB proposal. Following this proposal, DIB families would reflect conditions within a cloud which locally determine the relative importance of cations, anions, and neutral species, rather than tracers of a specific species. Observational predictions are given to establish the viability of the PAH hypothesis. It is concluded that small PAH ions are very promising candidates as DIB carriers provided their population is dominated by a finite number (100-200) of species. A key test for the PAH proposal, consisting of laboratory and astronomical investigations in the ultraviolet range, is called for.

NASA Discipline Number 52-10↗
NASA NTRS2014

Time-Dependent Response Versus Scan Angle for MODIS Reflective Solar Bands

The Moderate Resolution Imaging Spectroradiometer (MODIS) instruments currently operate onboard the National Aeronautics and Space Administration (NASA's) Terra and Aqua spacecraft, launched on December 18, 1999 and May 4, 2002, respectively. MODIS has 36 spectral bands, among which 20 are reflective solar bands (RSBs) covering a spectral range from 0.412 to 2.13 μm. The RSBs are calibrated on orbit using a solar diffuser (SD) and an SD stability monitor and with additional measurements from lunar observations via a space view (SV) port. Selected pseudo-invariant desert sites are also used to track the RSB on-orbit gain change, particularly for short-wavelength bands. MODIS views the Earth surface, SV, and the onboard calibrators using a two-sided scan mirror. The response versus scan angle (RVS) of the scan mirror was characterized prior to launch, and its changes are tracked using observations made at different angles of incidence from onboard SD, lunar, and Earth view (EV) measurements. These observations show that the optical properties of the scan mirror have experienced large wavelength-dependent degradation in both the visible and near infrared spectral regions. Algorithms have been developed to track the on-orbit RVS change using the calibrators and the selected desert sites. These algorithms have been applied to both Terra and Aqua MODIS Level 1B (L1B) to improve the EV data accuracy since L1B Collection 4, refined in Collection 5, and further improved in the latest Collection 6 (C6). In C6, two approaches have been used to derive the time-dependent RVS for MODIS RSB. The first approach relies on data collected from sensor onboard calibrators and mirror side ratios from EV observations. The second approach uses onboard calibrators and EV response trending from selected desert sites. This approach is mainly used for the bands with much larger changes in their time-dependent RVS, such as the Terra MODIS bands 1-4, 8, and 9 and the Aqua MODIS bands 8- and 9. In this paper, the algorithms of these approaches are described, their performance is demonstrated, and their impact on L1B products is discussed. In general, the shorter wavelength bands have experienced a larger on-orbit RVS change, which, in general, are mirror side and detector dependent. The on-orbit RVS change due to the degradation of band 8 can be as large as 35 percent for Terra MODIS and 20 percent for Aqua MODIS. Vital to maintaining the accuracy of the MODIS L1B products is an accurate characterization of the on-orbit RVS change. The derived time-independent RVS, implemented in C6, makes an important improvement to the quality of the MODIS L1B products.

MODIS↗
NASA NTRS2016

Ka-band Technologies for Small Spacecraft Communications via Relays and Direct Data Downlink

As the scientific capabilities and number of small spacecraft missions in the near Earth region increase, standard yet configurable user spacecraft terminals operating in Ka-band are needed to lower mission cost and risk and enable significantly higher data return than current UHF or S-band terminals. These compact Ka-band terminals are intended to operate with both the current and next generation of Ka-band relay satellites and via direct data communications with near Earth tracking terminals. This presentation provides an overview of emerging NASA-sponsored and commercially provided technologies in software defined radios (SDRs), transceivers, and electronically steered antennas that will enable data rates from hundreds of kbps to over 1 Gbps and operate in multiple frequency bands (such as S- and X-bands) and expand the use of NASA's common Ka-bands frequencies: 22.55-23.15 GHz for forward data or uplink; and 25.5-27.0 GHz for return data or downlink. Reductions in mass, power and volume come from integration of multiple radio functions, operations in Ka-band, high efficiency amplifiers and receivers, and compact, flat and vibration free electronically steered narrow beam antennas for up to + 60 degrees field of regard. The software defined near Earth space transceiver (SD-NEST) described in the presentation is intended to be compliant with NASA's space telecommunications radio system (STRS) standard for communications waveforms and hardware interoperability.

Extremely High Frequency↗
NASA NTRS2020

Cloud-top pressure retrieval with DSCOVR EPIC oxygen A- and B-band observations

An analytic transfer inverse model for Earth Polychromatic Imaging Camera (EPIC) observations is proposed to retrieve the cloud-top pressure (CTP) with the consideration of in-cloud photon penetration. In this model, an analytic equation was developed to represent the reflection at the top of the atmosphere from above cloud, in cloud, and below cloud. The coefficients of this analytic equation can be derived from a series of EPIC simulations under different atmospheric conditions using a nonlinear regression algorithm. With estimated cloud pressure thickness, the CTP can be retrieved from EPIC observation data by solving the analytic equation. To simulate the EPIC measurements, a program package using the double-k approach was developed. Compared to line-by-line calculation, this approach can calculate high-accuracy results with a 100-fold computation time reduction. During the retrieval processes, two kinds of retrieval results, i.e., baseline CTP and retrieved CTP, are provided. The baseline CTP is derived without considering in-cloud photon penetration, and the retrieved CTP is derived by solving the analytic equation, taking into consideration in-cloud and below-cloud interactions. The retrieved CTPs for the oxygen A and B bands are smaller than their related baseline CTP. At the same time, both baseline CTP and retrieved CTP at the oxygen B band are larger than those at the oxygen A band. Compared to the difference in baseline CTP between the B band and A band, the difference in retrieved CTP between these two bands is generally reduced. Out of around 10 000 cases, in retrieved CTP between the A and B bands we found an average bias of 93 mb with a standard deviation of 81 mb. The cloud layer top pressure from Cloud–Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO) measurements is used for validation. Under single-layer cloud situations, the retrieved CTPs for the oxygen A band agree well with the CTPs from CALIPSO, the mean difference of which within 5 mb in the case study. Under multiple-layer cloud situations, the CTPs derived from EPIC measurements may be larger than the CTPs of high-level thin clouds due to the effect of photon penetration.

DSCOVR↗
NASA NTRS2020

Toward P-Band Passive Microwave Sensing of Soil Moisture

Currently, near-surface soil moisture at a global scale is being provided using National Aeronautics and Space Administration’s (NASA’s) Soil Moisture Active Passive (SMAP) and European Space Agency’s (ESA’s) Soil Moisture and Ocean Salinity (SMOS) satellites, both of which utilize L-band (1.4 GHz; 21 cm wavelength ) passive microwave remote sensing techniques. However, a fundamental limitation of this technology is that the water content can only be measured for approximately the top 5-cm layer of soil moisture, and only over low-to-moderate vegetation covered areas in order to meet the 0.04 m3/m3 target accuracy, limiting its applicability. Consequently, a longer wavelength radiometer is being explored as a potential solution for measuring soil moisture in a deeper surface layer of soil and under denser vegetation. It is expected that P-band ( wavelength of 40 cm and frequency of 750 MHz) could potentially provide soil moisture information for the top 10-cm layer of soil, being one-tenth to one-quarter of the wavelength. In addition, P-band is expected to have higher soil moisture retrieval accuracy due to its reduced sensitivity to vegetation water content and surface roughness. To demonstrate the potential of P-band passive microwave soil moisture remote sensing, a short-term airborne field experiment was conducted over a center pivot irrigated farm at Cressy in Tasmania, Australia, in January 2017. First results showing a comparison of airborne P-band brightness temperature observations against airborne L-band brightness temperature observations and ground soil moisture measurements are presented. The P-band brightness temperature was found to have a similar but stronger response to soil moisture compared to L-band.

Nan Ye↗
NASA NTRS2021

Evaluation of SWIR Crop Residue Bands for the Landsat Next Mission

This research reports the findings of a Landsat Next expert review panel that evaluated the use of narrow shortwave infrared (SWIR) reflectance bands to measure ligno-cellulose absorption features centered near 2100 and 2300 nm, with the objective of measuring and mapping non-photosynthetic vegetation (NPV), crop residue cover, and the adoption of conservation tillage practices within agricultural landscapes. Results could also apply to detection of NPV in pasture, grazing lands, and non-agricultural settings. Currently, there are no satellite data sources that provide narrowband or hyperspectral SWIR imagery at sufficient volume to map NPV at a regional scale. The Landsat Next mission, currently under design and expected to launch in the late 2020’s, provides the opportunity for achieving increased SWIR sampling and spectral resolution with the adoption of new sensor technology. This study employed hyperspectral data collected from 916 agricultural field locations with varying fractional NPV, fractional green vegetation, and surface moisture contents. These spectra were processed to generate narrow bands with centers at 2040, 2100, 2210, 2260, and 2230 nm, at various bandwidths, that were subsequently used to derive 13 NPV spectral indices from each spectrum. For crop residues with minimal green vegetation cover, two-band indices derived from 2210 and 2260 nm bands were top performers for measuring NPV (R^(2) = 0.81, RMSE = 0.13) using bandwidths of 30 to 50 nm, and the addition of a third band at 2100 nm increased resistance to atmospheric correction residuals and improved mission continuity with Landsat 8 Operational Land Imager Band 7. For prediction of NPV over a full range of green vegetation cover, the Cellulose Absorption Index, derived from 2040, 2100, and 2210 nm bands, was top performer (R^(2) = 0.77, RMSE = 0.17), but required a narrow (≤20 nm) bandwidth at 2040 nm to avoid interference from atmospheric carbon dioxide absorption. In comparison, broadband NPV indices utilizing Landsat 8 bands centered at 1610 and 2200 nm performed poorly in measuring fractional NPV (R^(2) = 0.44), with significantly increased interference from green vegetation

Wells Dean Hively↗
NASA NTRS2022

VLTI-MATISSE L- and N-Band Aperture-Synthesis Imaging of the Unclassified B[e] star FS Canis Majoris

Context. FS Canis Majoris (FS CMa, HD 45677) is an unclassified B[e] star surrounded by an inclined dust disk. The evolutionary stage of FS CMa is still debated. Perpendicular to the circumstellar disk, a bipolar outflow was detected. Infrared aperture-synthesis imaging provides us with a unique opportunity to study the disk structure. Aims. Our aim is to study the intensity distribution of the disk of FS CMa in the mid-infrared L and N bands. Methods. We performed aperture-synthesis imaging of FS CMa with the MATISSE instrument (Multi AperTure mid-Infrared SpectroScopic Experiment) in the low spectral resolution mode to obtain images in the L and N bands. We computed radiative transfer models that reproduce the L- and N-band intensity distributions of the resolved disks. Results. We present L- and N-band aperture-synthesis images of FS CMa reconstructed in the wavelength bands of 3.4–3.8 and 8.6–9.0 μm. In the L-band image, the inner rim region of an inclined circumstellar disk and the central object can be seen with a spatial resolution of 2.7 milliarcsec (mas). An inner disk cavity with an angular diameter of ~6 × 12 mas is resolved. The L-band disk consists of a bright northwestern (NW) disk region and a much fainter southeastern (SE) region. The images suggest that we are looking at the bright inner wall of the NW disk rim, which is on the far side of the disk. In the N band, only the bright NW disk region is seen. In addition to deriving the inclination and the inner disk radius, fitting the reconstructed brightness distributions via radiative transfer modelling allows one to constrain the innermost disk structure, in particular the shape of the inner disk rim.

techniques↗
NASA NTRS2021

Dual Frequency Feed Horn Design for a Compact Cloud and Precipitation Radar Operating at Ka- and W-band

We present the design of a compact dual frequency feed horn optimized to operate at Ka-band (35.75 GHz) and W-band (94.05 GHz). The structure consists of a single spline profile horn along with a diplexer having orthogonal Ka- and W-band ports and a band pass filter at the Ka band port. The filter is used to achieve high isolation between the Ka- and W-band ports. A directivity of 21 dB and -12 dB beam width of 31 degrees was achieved at Ka-band and a directivity of 26 dB and -12 dB beam width of 21 degrees was achieved at W-band. The overall structure is compact and easy to machine. The dual frequency horn will be tested as part of a Ka/W-band breadboard radar.

Cofield, Rick↗
NASA NTRS2021

Extending the Licklider Transmission Protocol to Multi-Band Links

Most deep space missions return data to Earth using links operating at a single frequency band. Indeed, their data requirements are low enough that bandwidth regulations do not constrain the system. In contrast, spacecraft such as Kepler or Europa Clipper are transitioning to a new operational paradigm where engineering and science data are transmitted through simultaneous links operating at different frequency bands (henceforth termed multi-band links). This ensures, for instance, that critical data is correctly received using a well characterized X-band link, while science data at a much larger data rate can be returned efficiently (both in terms of bandwidth and energy) through a Ka-band link.Having a spacecraft establish two simultaneous links with a ground station opens a large span of potential improvements for space communications and mission operations. In this paper, we consider the problem of running a Licklider Transmission Protocol (LTP) session over a multi-band link. LTP is an implementation of a selective Automatic Repeat reQuest (ARQ) protocol, i.e. it ensures correct delivery of data over an error prone link with potentially long propagation delays. To maximize its efficiency in deep space environments, LTP operates in deferred-ACK mode and is typically included as one of the core protocols in the Delay Tolerant Networking (DTN) suite.The contributions of this paper are as follows: First, we propose an extension to LTP for multi-band links (denoted MBLTP) and sketch how it can be implemented without modifying the current definition of LTP data units. Next, we develop bounds on the performance of MBLTP when transmitting a single data file over a multi-band link. Three metrics are considered, file expected delivery time, total energy spent and bundle jitter. The results of the analytic model are first benchmarked against simulations to ensure validity, and then compared against the performance of both traditional LTP and Parallel LTP (PLTP).We demonstrate that MBLTP can significantly reduce the latency and jitter with which data products are delivered to destination over a deep space link compared to LTP at moderate energy cost. Similarly, we also demonstrate that MBLTP outperforms PLTP in all considered metrics.

Sanchez Net, Marc↗
DOE OSTI2023

Topological Exact Flat Bands in Two-Dimensional Materials under Periodic Strain

Here we study flat bands and their topology in 2D materials with quadratic band crossing points under periodic strain. In contrast to Dirac points in graphene, where strain acts as a vector potential, strain for quadratic band crossing points serves as a director potential with angular momentum . We prove that when the strengths of the strain fields hit certain “magic” values, exact flat bands with emerge at charge neutrality point in the chiral limit, in strong analogy to magic angle twisted-bilayer graphene. These flat bands have ideal quantum geometry for the realization of fractional Chern insulators, and they are always fragile topological. The number of flat bands can be doubled for certain point group, and the interacting Hamiltonian is exactly solvable at integer fillings. We further demonstrate the stability of these flat bands against deviations from the chiral limit, and discuss possible realization in 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Strong-Field Bloch Electron Interferometry for Band-Structure Retrieval

When Bloch electrons in a solid are exposed to a strong optical field, they are coherently driven in their respective bands where they acquire a quantum phase as the imprint of the band shape. If an electron approaches an avoided crossing formed by two bands, it may be split by undergoing a Landau-Zener transition. We here employ subsequent Landau-Zener transitions to realize strong-field Bloch electron interferometry (SFBEI), allowing us to reveal band structure information. In particular, we measure the Fermi velocity (band slope) of graphene in the vicinity of the K points as 1.07±0.04 nm fs –1 . As a result, we expect SFBEI for band structure retrieval to apply to a wide range of material systems and experimental conditions, making it suitable for studying transient changes in band structure with femtosecond temporal resolution at ambient conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Band-edge Engineering to Eliminate Radiation-Induced Defect States in Perovskite Scintillators

Under radiative environments such as extended hard X- or γ-rays, degradation of scintillation performance is often due to irradiation-induced defects. To overcome the effect of deleterious defects, novel design mitigation strategies are needed to identify and design more resilient materials. The potential for band-edge engineering to eliminate the effect of radiation-induced defect states in rare-earth-doped perovskite scintillators is explored, taking Ce 3+ -doped LuAlO 3 as a model material system, using density functional theory (DFT)-based DFT + U and hybrid Heyd–Scuseria–Ernzerhof (HSE) calculations. Furthermore, from spin-polarized hybrid HSE calculations, the Ce 3+ activator ground-state 4f position is determined to be 2.81 eV above the valence band maximum in LuAlO 3 . Except for the oxygen vacancies which have a deep level inside the band gap, all other radiation-induced defects in LuAlO 3 have shallow defect states or are outside the band gap, that is, relatively far away from either the 5d 1 or the 4f Ce 3+ levels. Finally, we examine the role of Ga doping at the Al site and found that LuGaO 3 has a band gap that is more than 2 eV smaller than that of LuAlO 3 . Specifically, the lowered conduction band edge envelopes the defect gap states, eliminating their potential impact on scintillation performance and providing direct theoretical evidence for how band-edge engineering could be applied to rare-earth-doped perovskite scintillators.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Controlled Synthesis of SnO 2 Nanocrystals with Tunable Band Gaps

Tin(IV) oxide nanocrystals (SnO 2 NCs) have significant potential in various applications, with their performance closely related to their band gap. The band gap is influenced by the size and shape of the NCs, which can be precisely controlled by adjusting reaction conditions. In this study, we present deliberately designed synthesis protocols to produce high-quality SnO 2 NCs with tunable band gaps using different methods. Key factors affecting the synthesis include control of the oxidizing agent, reaction temperature, solvent selection, and reaction time optimization. The resulting NCs were characterized by using TEM, XRD, XPS, and optical spectroscopy. Notably, SnO 2 NCs synthesized by controlling the oxidizing agent (air injection) in a hot organic solution were smaller in size and exhibited abundant oxygen vacancies. In contrast, extending the reaction time or using ethanol as a solvent in hydrothermal systems facilitated larger spherical or rod-like SnO 2 NCs with fewer oxygen vacancies. Further analysis of the band gap and valence band maximum energy revealed that the abundant vacancies in SnO 2 NCs synthesized with the air-controlled hot organic solution method resulted in a narrower band gap and an upshifted valence band. These synthetic strategies illustrate the potential for deliberately designing SnO 2 NCs with optimized electronic structures for various applications.

band gap↗
DOE OSTI2023

Narrowing the band gap and suppressing electron–hole recombination in β-Fe 2 O 3 by chlorine doping

Here, the effects of halogen (F, Cl, Br, I, and At) doping in the direct-band-gap β-Fe 2 O 3 semiconductor on its band structures and electron–hole recombination have been investigated by density functional theory. Doping Br, I, and At in β-Fe 2 O 3 leads to transformation from a direct-band-gap semiconductor to an indirect-band-gap semiconductor because their atomic radii are too large; however, F- and Cl-doped β-Fe 2 O 3 remain as direct-band-gap semiconductors. Due to the deep impurity states of the F dopant, this study focuses on the effects of the Cl dopant on the band structures of β-Fe 2 O 3 . Two impurity levels are introduced when Cl is doped into β-Fe 2 O 3 , which narrows the band gap by approximately 0.3 eV. After doping Cl, the light-absorption edge of β-Fe 2 O 3 redshifts from 650 to 776 nm, indicating that its theoretical solar to hydrogen efficiency for solar water splitting increases from 20.6% to 31.4%. In addition, the effective mass of the holes in halogen-doped β-Fe 2 O 3 becomes significantly larger than that in undoped β-Fe 2 O 3 , which may suppress electron–hole recombination.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene

Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. Here, we report first-principles calculations and an analysis of the electron-phonon self-energy in naphthalene crystals. We compute the zero-point renormalization and temperature dependence of the fundamental band gap, and the resulting scattering lifetimes of electronic states near the valence- and conduction-band edges employing density functional theory. Further, our calculated phonon renormalization of the GW-corrected quasiparticle band structure predicts a fundamental band gap of 5 eV for naphthalene at room temperature, in good agreement with experiments. From our calculated phonon-induced electron lifetimes, we obtain the temperature-dependent mobilities of electrons and holes in good agreement with experimental measurements at room temperature. Finally, we show that an approximate energy self-consistent computational scheme for the electron-phonon self-energy leads to the prediction of strong satellite bands in the electronic band structure. We find that a single calculation of the self-energy can reproduce the self-consistent results of the band gap renormalization and electrical mobilities for naphthalene, provided that the on-the-mass-shell approximation is used, i.e., if the self-energy is evaluated at the bare eigenvalues.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Flat-Band-Enabled Triplet Excitonic Insulator in a Diatomic Kagome Lattice

The excitonic insulator (EI) state is a strongly correlated many-body ground state, arising from an instability in the band structure of narrow-gap semiconductors towards exciton formation. Here we show that the flat valence and conduction bands of a Yin-Yang Kagome lattice, as exemplified in a superatomic graphene lattice, conspire to enable an interesting state of triplet EI, based on first-principles Density Functional Theory (DFT) calculations combined with many-body GW and Bethe-Salpeter Equation (BSE). As an intrinsic property of topological flat bands, highly localized electron and hole wavefunctions significantly reduce the screening and enhance the exchange interaction, leading to an unusually high triplet exciton binding energy (~1.2 eV) exceeding the GW band gap by ~0.2 eV and a huge singlet-triplet splitting of ~0.4 eV. Here, the flat-bands-enabled triplet EI state also points to the possibility of complete population inversion between the two topological flat bands for the realization of excited quantum spin Hall effect. Our findings enrich once again the intriguing physics of flat bands, which has drawn broad interest.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗