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Results for “Energy gap”
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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Nonadiabatic dynamics of photoexcited thiopyridone isomers: An interplay between El-Sayed’s conditions and energy gap law
We investigated the non-adiabatic dynamics of photoexcited thiopyridone systems across their ortho-, meta-, and para-isomeric forms. The relaxation pathways of the three isomers in both gas phase and solvent environments are mapped using surface hopping dynamics based on time-dependent density functional theory. Our analysis highlights the influence of isomeric structures on photophysical behavior, offering insights into design principles to control photochemical phenomena. The simulations suggest a systematic reduction in the rate of intersystem crossing (ISC) from ortho- to meta- to para-isomer. Comparisons with multiconfigurational wave function methods in the gas phase further demonstrate how electronic structure influences the predicted dynamical pathways. The simulated dynamics demonstrates that the spin–orbit coupling strength alone does not determine the rate of ISC, as both state energetics and underlying electronic and structural features play decisive roles. These aspects explain the much slower ISC in the para-isomer, as well as the non-negligible role of the El-Sayed forbidden pathway in the computed ISC dynamics.
Electronic energy gap closure and metal-insulator transition in dense liquid hydrogen
Here, using quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the fundamental electronic gap closure occurs abruptly, with a small discontinuity reflecting the weak first-order transition in the thermodynamic equation of state. Above the critical temperature, molecular dissociation sets in while the gap is still open. When the gap closes, the decay of the off-diagonal reduced density matrix shows that the liquid enters a gapless, but localized, phase: there is a crossover between the insulating and the metallic liquids. Compared to different density functional theory (DFT) functionals, our QMC calculations provide larger values for the fundamental gap and the electronic density of states close to the band edges, indicating that optical properties from DFT potentially benefit from error cancellations.
Energy Gap Closure of Crystalline Molecular Hydrogen with Pressure
Here, we study the gap closure with pressure of crystalline molecular hydrogen. The gaps are obtained from grand-canonical quantum Monte Carlo methods properly extended to quantum and thermal crystals, simulated by coupled electron ion Monte Carlo methods. Nuclear zero point effects cause a large reduction in the gap (~2 eV). Depending on the structure, the fundamental indirect gap closes between 380 and 530 GPa for ideal crystals and 330–380 GPa for quantum crystals. Beyond this pressure the system enters into a bad metal phase where the density of states at the Fermi level increases with pressure up to ~450–500 GPa when the direct gap closes. Our work partially supports the interpretation of recent experiments in high pressure hydrogen.
QCVV-Inspired Quantum Simulation: Energy Gap Calculation With Robust Phase Estimation.
Abstract not provided.
Energy Transitions Initiative Partnership Project Targets Gaps in Energy Resilience: Technical Assistance Network Works Alongside Communities to Shore Up Vulnerabilities
This fact sheet provides a general overview of the Energy Transitions Initiative Partnership Project (ETIPP). It describes the general purpose of the program, and provides some general examples of technical assistance that could be offered through the program.
Multilayered luminescent solar concentrators based on engineered quantum dots
Luminescent solar concentrators (LSCs) based on engineered quantum dots (QDs) are disclosed that include at least one lower band-gap energy LSC layer and at least one higher band-gap energy LSC layer. The higher band-gap energy LSC layer has a higher internal quantum efficiency (IQE) than the lower band-gap energy LSC layer. The lower band-gap energy LSC layer may broadly absorb the remainder of the solar spectrum that is not absorbed by previous layers. An external optical efficiency (EQE) of at least 6%, and in some cases, more than 10%, may be achieved by such LSCs.
Defining the Wind Energy Workforce Gap
This report shares insights as to what the wind energy workforce gap is and why it exists, and how to inform industry, educational institutions, and the potential workforce so that they can reduce barriers and better connect the wind energy workforce through existing and novel pathways. The insights used in this report were collected from two web-based surveys, one designed for industry and the other designed for the potential workforce.
An Energy Codes Gap Analysis Field Study in the Southwest (Final Technical Report)
The primary goal of the “An Energy Codes Gap Analysis Field Study in the Southwest” project was to improve housing through strengthened building energy code implementation in two states, Colorado and Nevada, leading to greater energy and utility bill savings for households. Colorado is a home rule state. Nevada adopts a statewide code, but cities and counties must also adopt the code, making the state function like a home rule state. To broaden the impact of the project, an additional goal was to share and amplify project experiences, findings, and lessons that can be applied in other states. To achieve these goals, the project’s key objectives were to examine how residential energy codes are implemented in partner states; to use these findings to strengthen codes implementation through enhanced education, training, and outreach; and to enhance energy code technical assistance capabilities in the two partner states. In both partner states, the project led to the creation of a quantitative baseline understanding of compliance with high-impact energy code requirements, such as foundation, wall, and ceiling R-value; window U-factor and SHGC; envelope air tightness; duct tightness; and high-efficiency lighting. It then applied this baseline information to directly inform training in geographic areas with high levels of building and construction activity. The project has placed Colorado and Nevada among 23 states across the country that have conducted a single-family residential field study based on the established U.S. Department of Energy (DOE) methodology since 2014. It has also helped each State Energy Office test models for partnership- and relationship-building among government agencies and key stakeholder groups, including the State Energy Office and relevant code administration and professional licensing agencies, building officials, designers, builders, trades and utilities. At the national level, the project helped educate and inform State and Territory Energy Offices on a replicable methodology to assess energy code construction practices, effective stakeholder engagement strategies, and tailored energy code education and training. These findings are particularly pertinent for home-rule states, such as Colorado and Nevada, which rely on local government awareness and action to advance and implement building energy codes. By raising awareness of code adoption and compliance, this project has helped to equip each partner state with data on code compliance, strategies, education, and partnership models to advance building energy codes. This in turn will have an important impact on new construction practices in Colorado and Nevada, leading to more energy efficient and affordable housing. Currently, more than 62 percent of Colorado’s population lives in one of the 55 jurisdictions that have adopted the 2021 IECC to date, while nearly 95 percent of the state's population lives in one of the 208 jurisdictions that have adopted a code at 2015 IECC levels or higher. In Nevada, the 2018 IECC was adopted by the Governor’s Office of Energy in July 2018. By July 2020, 47 percent of the adopted energy code in the state was 2018 IECC which covers 96.5 percent of Nevada’s population. The training materials funded by this project focus on the 2021 IECC and will continue to be relevant in the two states as additional jurisdictions update their building energy codes.
Advances in Rare-Earth Tritelluride Quantum Materials: Structure, Properties, and Synthesis
A distinct class of 2D layered quantum materials with the chemical formula of RTe 3 (R = lanthanide) has gained significant attention owing to the occurrence of collective quantum states, superconductivity, charge density waves (CDW), spin density waves, and other advanced quantum properties. To study the Fermi surface nesting driven CDW formation, the layered RTe 3 family stages an excellent low dimensional genre system. In addition to the primary energy gap feature observed at higher energy, optical spectroscopy study on some RTe 3 evidence a second CDW energy gap structure indicating the occurrence of multiple CDW ordering even with light and intermediate RTe 3 compounds. Here, a comprehensive review of the fundamentals of RTe 3 layered tritelluride materials is presented with a special focus on the recent advances made in electronic structure, CDW transition, superconductivity, magnetic properties of these unique quantum materials. A detailed description of successful synthesis routes including the flux method, self-flux method, and CVT along with potential applications is summarized.
Temperature dependence of the energy band gap in ZrTe 5 : Implications for the topological phase
Using Landau level spectroscopy, we determine the temperature dependence of the energy band gap in zirconium pentatelluride (ZrTe 5 ). We find that the band gap reaches E g = (5±1) meV at low temperatures and increases monotonously when the temperature is raised. So this implies that ZrTe 5 is a weak topological insulator, with non-inverted ordering of electronic bands in the center of the Brillouin zone. Our magneto-transport experiments performed in parallel show that the resistivity anomaly in ZrTe 5 is not connected with the temperature dependence of the band gap.
Cybersecurity Standards for Distributed Energy Resources: Gaps and Harmonization Strategy
This report examines cybersecurity standards for Distributed Energy Resources (DERs) in light of their rapid growth and increasing integration into energy systems. It identifies critical gaps in existing frameworks, including inadequate coverage of DER-specific challenges, complexities in implementing comprehensive standards, integration issues with legacy systems, adoption hurdles for newer standards, and a lack of harmonization across regulatory landscapes. The analysis highlights vulnerabilities such as data integrity risks, unauthorized device control, and denial-of-service attacks across various DER technologies like solar PV, wind turbines, energy storage systems, and hydrogen fuel cells. The report proposes a harmonization strategy to address these deficiencies by developing unified cybersecurity requirements, certification programs, and training resources while fostering collaboration among stakeholders such as government agencies, industry groups, DER operators, manufacturers, and research institutions. A phased roadmap is outlined to refine and implement these measures through pilot testing and widespread adoption. Ultimately, the report underscores the urgent need for coordinated efforts to enhance DER cybersecurity and ensure the reliable operation of future energy systems.
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.
Systems and methods for superconducting quantum refrigeration
A heat transfer device and method are disclosed. The device includes a working region (i.e., working substance) made from a first superconducting material having a superconducting state and a normal state when magnetized. The first superconducting material has a first energy gap while in the superconducting state. A substrate (i.e., cold reservoir) is connected to the working region at a first tunnel junction. The substrate may be a metallic substrate. A heat sink (i.e., hot reservoir) is connected to the working region at a second tunnel junction. The heat sink is made from a second superconducting material having a second energy gap that is larger than the first energy gap. In a particular example, the heat transfer device includes a metallic substrate is made from Copper, a working region made from Tantalum, a heat sink made from Niobium, and the first and second tunnel junctions are made from Tantalum Oxide.
Transforming the electronic properties of phosphorene through charge transfer superatomic doping
Phosphorene is a two-dimensional electron poor p-type semiconductor with great promise for applications in electronics and optoelectronics. Here, in this work, we propose how the two most important properties of a semiconductor, the band gap energy and the nature of carriers, can be controlled by changing the dimensionality or through charge transfer doping with metal-chalcogenide superatoms. Our studies on nanoribbons examine how the band gap can be changed by controlling the width of the ribbons. We investigate the stability and properties of bare and H-terminated nanoribbons. We show that small non-passivated ribbons can be metallic while the passivated ribbons show variation in the band gap energy as a function of the width of the ribbon. We next investigate an alternative approach to band gap and carrier control via doping with ligated metal-chalcogenide superatom clusters whose redox properties can be changed by ligand exchange. Our results obtained from deposition of Co 6 S 8 (PH 3 ) 5-n (CO) n clusters on a phosphorene support showed that the band gap energy can be controlled by exchanging the electron donating phosphine ligands with electron withdrawing CO. We then show that by depositing Re 6 Se 8 (PH 3 ) 5-n Cl n clusters, phosphorene can be converted into a p- or n- type semiconductor as the relative composition of ligands is changed. Our studies provide a novel approach to controlling carrier type and band gap in phosphorene.
Harmonic generation predominantly from a single spin channel in a half metal
Harmonic generation in atoms and molecules has reshaped our understanding of ultrafast phenomena beyond the traditional nonlinear optics and has launched attosecond physics. Harmonics from solids represent a new frontier, where both majority and minority spin channels contribute to harmonics. This is true even in a ferromagnet whose electronic states are equally available to optical excitation. In this work, we demonstrate that harmonics can be generated {mostly} from a single spin channel in half metallic chromium dioxide. An energy gap in the minority channel greatly reduces the harmonic generation, so harmonics predominantly emit from the majority channel, with a small contribution from the minority channel. However, this is only possible when the incident photon energy is well below the energy gap in the minority channel, so all the transitions in the minority channel are virtual. The onset of the photon energy is determined by the transition energy between the dipole-allowed transition between the O-$2p$ and Cr-$3d$ states. Harmonics mainly from a single spin channel can be detected, regardless of laser field strength, as far as the photon energy is below the minority band energy gap. This prediction should be tested experimentally