Formation Energy Research Articles

Exploring photophysical behavior and fullerene-induced quenching in difluoroboron flavanone [formula omitted]-diketonates for application in organic electronic devices: Experimental and theoretical analysis

The photophysical properties of two difluoroboron flavanone β-diketonates (DK1 and DK2) and their interaction with fullerene (C60) in toluene solution and spin-coated films were investigated using time-correlated single-photon counting, absorption spectroscopy, and steady-state fluorescence spectroscopy. In molecular crystal, the complexes exhibited red-shifted absorption and emission relative to their spectra in solution. Additionally, both complexes displayed bi-exponential decay behavior in time-resolved fluorescence measurements, indicating their capability to form both H and J types of aggregates in the solid state. The introduction of C60 resulted in significant fluorescence quenching and reduced excited-state lifetimes for both complexes. This quenching, observed in both solution and spin-coated films, was primarily driven by photo-induced electron transfer (PET) processes, underscoring the potential of these complexes as donors in fullerene-based heterojunction organic solar cells. To elucidate the process of aggregate formation and the impacts of different dimerization types within the crystalline structure of the complexes, first-principles calculations using Density Functional Theory (DFT) and time-dependent density functional theory (TD-DFT) were performed. We also employed DFT to explore various DK configurations on the fullerene surface, evaluating intermolecular distances and formation energies. These calculations highlighted the energetically favourable gap between the low-lying LUMO levels of the complexes and C60, confirming their suitability for such applications.

High thermal energy storage of the two-dimensional Al2Te3 semiconductor: DFT study of stability, electronic, phonon, thermal, and optical properties based on GGA and HSE06

The present study investigates the structural, electronic, thermal, and optical properties of a novel two-dimensional Al2Te3 using GGA and HSE06 functional in the framework of density functional theory. The formation energy, the phonon dispersion, and AIMD calculations confirm the structural, dynamical, and thermal stability of Al2Te3, respectively. The electronic band structure and partial density of states indicate the semiconducting characteristics of 2D Al2Te3 with band gap values of 1.92 eV (GGA) and 2.78 eV (HSE06). The thermal properties of Al2Te3 reveal a high heat capacity due to a very high phonon density of states. This property signifies the material's growing ability to store thermal energy. Thus the entropy demonstrates a continuous increase with temperature, adhering to the second law of thermodynamics. The analysis of optical properties of Al2Te3 demonstrates strong light interaction in the ultraviolet, UV, region, and the optical band gap is found to be larger than the electronic band gap for both GGA and HSE06 functional due to indirect behavior of the band gap. Furthermore, the static dielectric function, refractive index, and optical conductivity are found to be smaller in the case of HSE06 compared to the GGA which may be due to reduced transition probability, and less screening effects including in the HSE06 functional. These findings offer valuable insights into the potential applications of Al2Te3 in various fields, including thermal energy storage and optoelectronics.

DFT assessment on the future prospects of inorganic lead-free halide double perovskites Cs2ABI6 (AB: GeZn, SnBe) for energy conversion technologies

In this study, we employed density functional theory (DFT) calculations to investigate the structural, elastic, electronic, optical, and thermoelectric properties of Cs2ABI6 (AB: GeZn, SnBe) halide double perovskites (HDPs). We employed the full-potential linear augmented plane-wave (FP-LAPW) method, incorporating the generalized gradient approximation (GGA) and Tran-Blaha modified Becke-Johnson (TB-mBJ) approach for the exchange-correlation potential. We found that the HDPs are stable in a cubic structure (space group Fm-3m), as indicated by phase stability analysis, formation energies, tolerance factor, and elastic constants. The compounds exhibits ductile behavior, as assessed by Poisson's and Pugh's ratios. The electronic band structures of Cs2GeZnI6 and Cs2SnBeI6 exhibit indirect band gaps (X-L) of 1.124 eV and 1.551 eV, respectively, as calculated using the TB-mBJ approximation. Optical spectra were evaluated over the 0–13 eV energy range, including the dielectric functions, extinction coefficient, electron energy loss, refractive index, optical conductivity, reflectivity, and absorption coefficient. Additionally, we calculated thermoelectric parameters across a range of chemical potentials and temperatures to assess their suitability for thermoelectric applications. Our results suggest that these compounds are highly promising candidates for both optoelectronic and thermoelectric devices.

Study of Curie Temperature, Ferromagnetism, and thermoelectric properties BaCo2Z4 (Z = S, Se, Te) for spintronic and energy applications

Spintronics is an emerging technology that harnesses electron spin to speed up data transfer, manipulation, and storage. In our thorough examination of BaCo2Z4 (Z = S, Se, Te), we have probed into electronic behaviour, Curie temperature, ferromagnetism, and thermoelectric behaviour. Our optimization analysis underscored the superior energy release of ferromagnetic states over antiferromagnetic counterparts, a finding substantiated by formation energy. We calculated spin polarization and Curie temperature using the Heisenberg model, confirming that ferromagnetism is prevalent at temperatures higher than room temperature. Including hybridization, crystal field energy, states density, band structures, exchange constants and energies, and the double exchange model, the investigation examined the complex nature of ferromagnetism. Importantly, shifting the magnetic moment away from Co and toward Ba and S/Se/Te sites revealed that electron spin, not clustering of Co’s magnetic ions, is the fundamental property of ferromagnetism. We also investigated thermoelectric metrics such as the Seebeck coefficient, conductivities, and power factor for spin (↑) and spin (↓), which helped us to understand the complex role of electron spin at high temperatures and their role in energy harvesting applications.

A Systematic Local View of the Long-Term Changes in the Atmospheric Energy Cycle

Abstract The global climatology and long-term changes in the atmospheric energy cycle in the boreal winter are analyzed using a local available potential energy framework using the fifth-generation ECMWF reanalysis data during 1979–2021. In contrast to the classic Lorenz energy cycle, this local framework provides the local information of available potential energy (APE) and its interactions with kinetic energy (KE), allowing the systematic study of barotropic and baroclinic processes. A further systematic decomposition of the APE and KE reservoirs into high- and low-frequency components is conducted to investigate the source and sink terms that account for their spatial variations and long-term changes. The climatology of the local energetic budget terms shows that the interplay between low-frequency APE and KE is mostly over the tropical and polar regions associated with the thermally direct circulation there. Interactions involving high-frequency components are mainly located in the storm-track regions. We show that under recent global warming, a prominent dipolar trend of changes is present over the Asia–Pacific region for all energy forms. The long-term changes in the energy budget reveal how high-frequency APE intensification is due to a stronger conversion from low-frequency APE upstream of the storm track and that this intensification can be compensated by eddy advection away from the storm track, rather than conversion to kinetic energy in the proximity of the mean jet. This provides evidence that a warmer climate substantially affects the energy cycle and, thus, the atmospheric circulation. Significance Statement Potential and kinetic energies are major components of atmospheric circulation. Those energies and their generation, dissipation, and conversions provide insight into the dynamics of atmospheric circulation. The Lorenz energy cycle, based on a global framework, has been fundamental in deepening our understanding of the atmosphere. However, here we use a systematic local framework to gain a better understanding of atmospheric circulation changes and how global warming has affected them. Our study finds a general intensification of the local energy cycle over the last few decades.

First-principles investigations on the structural and optoelectronic properties of lead-free perovskite Mn:CsSnX3

Nontoxic metal halide perovskites have become a research hotspot in the field of solar cells and other optoelectronic devices. However, low power conversion efficiency owing to their instability limits their wide practical applications. Herein, the structural stability and optoelectronic properties of 12.5% Mn-doped CsSnX3 (X = I, Br, and Cl) perovskite systems were investigated via first-principles computations. The investigations of the formation energy and mechanical parameters indicated that Mn-doping improved the structural stability. As for electronic properties, the band structures of CsSnX3 changed from direct to indirect bandgap after Mn-doping because of the modulation of the crystal field between ions caused by the substitution of Sn ions with Mn ions. The optical properties of the CsSn0.875Mn0.125X3 perovskite were studied, including absorption coefficient, extinction coefficient, reflectivity, and refractive coefficient. The results of this work provide theoretical support for the design of next-generation lead-free and low-toxicity optoelectronic and photovoltaic materials and devices.

Experimental study of viscosity reducer-assisted gas huff-n-puff in heavy oil reservoirs

With the diminishing of conventional high-quality oil resources and the advancement of both thermal and non-thermal recovery techniques for heavy oil, the development of heavy and ultra-heavy oil resources is becoming economically feasible. To address some of the reservoir challenges, such as the high heat loss and steam injection costs when using thermal recovery techniques in deep heavy oil reservoirs, as well as the prohibitive cost of CO2 injection when applying non-thermal techniques in heavy oil reservoirs located far from CO2 sources, this study explores the potential application of viscosity reducer-assisted CO2/N2 huff-n-puff (HnP) technique. The effect of different types of gases (N2, CO2 and hybrid N2/CO2) and viscosity reducers is evaluated by analyzing the pressure change, oil recovery rate and oil recovery factor in sandpack models. The results show that 96.62% and 60.75% viscosity reduction is achieved by the water-soluble viscosity reducer ASD-J-202 and the oil-soluble viscosity reducer KR-4, respectively. The oil recovery factors for the hybrid gas and CO2 gas are 17.98% and 18.58%, respectively, in presence of KR-4. In addition, high-quality, stable foamy oil is observed during production coupled with increased formation energy and reduced viscosity. For these runs, the residual oil at the injection end drops to 38.7%. During the soaking stage, N2 dominates the pore space while CO2 gradually diffuses to the distal end, dissolves in the heavy oil, causing oil swelling and increasing the sweep efficiency and oil recovery.

Theoretical assessment of a novel NaXH3 and KXH3 (X = Tc, Ru and Rh) perovskite hydrides for hydrogen storage

Utilizing the Cambridge Serial Total Energy Package (CASTEP), we examined various properties of the compounds NaXH3 and KXH3 (where X represents Tc, Ru and Rh). These properties include structural, thermodynamic, hydrogen storage, optical, mechanical, and electronic. The studied compounds exhibit stables cubic crystal structures with lattice constants between 3.53 Å and 3.77 Å. Their mechanical and thermodynamic stability is confirmed by their elastic constants, phonon dispersion, and negative formation energies. The gravimetric hydrogen storage capacities are 2.44, 2.38, 2.35, 2.16, 2.11 and 2.08 weight percent for NaTcH3, NaRuH3, NaRhH3, KTcH3, KRuH3 and KRhH3, respectively. Notably, KTcH3 has the most practical hydrogen desorption temperature of 365 K. Electronic properties reveal a consistent metallic behavior across all compounds, opening possibilities for applications beyond hydrogen storage. Their calculated optical properties, including conductivity, absorption, and refractive index, suggest that KTcH3 may be suitable for use in optoelectronic devices and solar cells. Mechanical analysis highlights NaRuH3 as the hardest material, based on the investigated elastic moduli. These findings underscore the potential of sodium- and potassium-based perovskite hydrides not only for hydrogen storage but also for advanced energy systems, electronics, and optics.

A study of hydrogen trapping behaviors in Nb and V carbides in α-Fe matrix by first-principles calculations

The introduction of nanosized carbides (NbC, TiC, VC, etc.) into a matrix is one of the most efficient approaches for improving the hydrogen embrittlement resistance of traditional high strength steels. In the present work, first-principles calculations were used to investigate the characteristics of hydrogen trapping at NbC/bcc-Fe and VC/bcc-Fe interfaces. Hydrogen atoms prefer to occupy the tri2-site in bulk NbC and VC lattices and perfect NbC and VC lattices cannot trap H atoms. H atoms can segregate at perfect NbC/Fe and VC/Fe interfaces, in which the solution energies of the H atoms at the NbC/Fe interfaces are lower. The carbon vacancies at the carbide/Fe interfaces can act as relatively deep hydrogen traps but are unfavorable for formation owing to their high formation energies. Other interstitial sites at interfaces containing carbon vacancies can trap H atoms more strongly than perfect interfaces. Compared with the NbC/Fe interface, it is more probable for H atoms to be trapped by high-density vacancies in the interior of VC carbides once H atoms obtain sufficient energy under certain conditions, eg. at high temperatures.

CALPHAD modeling of [formula omitted]- carbide dual ordering in Fe-Al-C ternary alloys

A novel four-sublattice model for the κ phase, denoted as (Fe, Al)3(Fe, Al)1(C, Va)1(C, Va)3 was proposed to improve the thermodynamic prediction, such as equilibrium composition, phase stability of κ-carbide in Fe-Al-C system. The sublattice model explains the transformation from the disordered FCC solid solution to the ordered κ-carbide via concurrent ordering of substitutional and interstitial atoms. The dual ordering model can restrict the irregular contribution of configurational entropy arising at 20 at% C composition, which is an issue with the existing thermodynamic databases. For the CALPHAD assessment, κ-carbide was considered as a single, individual phase that is in equilibrium with the liquid, austenite (γ), ferrite (α) or other intermetallic and carbide phases in the Fe-Al-C system. The formation energy calculated from density functional theory (DFT) showed that Fe3Al–L12 phase is energetically more favorable than the Fe3AlC–E21 phase, and C atoms in sublattice IV are not energetically favorable at all. The assessed parameters provided better accuracy than the existing database in the calculations of isothermal sections, liquidus projection, invariant reactions, and low-temperature phase compositions. The model is highly suitable for the low temperature (<800 °C) phase predictions. Thus, the improved Fe-Al-C model lays the foundation for the thermodynamic and kinetic studies of κ-carbide for designing new Fe-Mn-Al-C alloys and optimizing the heat treatment processes.

Band structure database of layered intercalation compounds with various intercalant atoms and layered hosts

AbstractHere we provide a database comprising electronic band structures of 9,004 layered intercalation compounds, where atoms are intercalated into a host layered compound with different intercalant atoms, along with 468 structures related to the layered host compounds. Additionally, we provide properties derived from the electronic states such as band gap as well as stability-related properties like formation energies. Direct comparison of the band structures before and after intercalation is generally challenging due to changes in their space group and k-path. However, in this study, we developed new k-paths consistent with the host materials, allowing for the direct comparison of band structures before and after intercalation. This enables direct and quantitative discussion of the band structure changes induced by the intercalations and provides a valuable database for intercalant-driven band engineering. Layered intercalation compounds are widely used in many fields, including superconductivity and energy applications, and understanding of electronic structures is necessary. The feature of our database holds promises for the development of layered compounds with enhanced functionalities through database utilization.

First-principles study and mesoscopic modeling of two-dimensional spin and orbital fluctuations in FeSe

We calculated the structural, electronic, and magnetic properties of FeSe within density-functional theory at the generalized gradient approximation level. First, we studied how the bandwidth of the d-bands at the Fermi energy is renormalized by adding simple corrections: Hubbard U, Hund's J, and by introducing long-range magnetic orders. We found that introducing either a striped or a staggered dimer antiferromagnetic order brings the bandwidths—which are starkly overestimated at the generalized gradient approximation level—closer to those experimentally observed. Second, for the ferromagnetic, the striped, checkerboard, and staggered dimer antiferromagnetic order, we investigate the change in magnetic formation energy with local magnetic moment of Fe at a pressure up to 6 GPa. The bilinear and biquadratic exchange energies are derived from the Heisenberg model and noncollinear first-principles calculations, respectively. We found a nontrivial behavior of the spin-exchange parameters on the magnetization, and we put forward a field-theory model that rationalizes these results in terms of two-dimensional spin and orbital fluctuations. The character of these fluctuations can be either that of a standard density wave or a topological vortex. Topological vortices can result in mesoscopic magnetization structures. Published by the American Physical Society 2024

Investigation of optical and thermoelectric characteristics of novel zintl-phase alloys CaZn2X2 (X = P, As, Sb) for green energy applications

Abstract This study examines the photovoltaic and thermoelectric response of calcium-based novel Zintl-phase alloys CaZn2X2 (X = P, As, Sb). The structural, optoelectronics, and transport features of Zintl CaZn2X2 (X = P, As, Sb) compounds have been analyzed using the full potential linearized augmented plane wave (FPLAPW) technique. Investigations on formation energy and phonon dispersion have confirmed the formation and dynamical stabilities. These compounds exhibit a semiconductor behavior, as their predicted bandgap values: 1.76 eV for CaZn2P2, 1.14 eV for CaZn2As2, and 0.32 eV for CaZn2Sb2. By investigating the optical properties, we have discovered their potential applicability in optoelectronic and photovoltaic devices, as evidenced by the optical response of these phases. The traditional Boltzmann transport theory has assessed transport characteristics against temperature and chemical potential. Significantly higher values of the Seebeck coefficient are achieved at room and elevated temperatures. Moreover, the power factor demonstrates a linear relationship with rising temperature. The remarkable optoelectronic properties and exceptional power factor values suggest that these materials are suitable for deployment in photovoltaic and transport devices.&amp;#xD;

Mechanical, electronic, optical, and thermoelectric properties of Rb2TlGaX6 (X = F, I) lead free double perovskites: A first-principles study

Abstract Halide perovskites play an important role in the renewable energy industry and are the top substitutes for Pb-halide perovskites. This study investigates the structural, mechanical, electronic, optical, and thermoelectric properties of the double halide perovskites Rb2TlGaX6 (X = F, I) using density functional theory (DFT) at WIEN2k interfaces. The structural, mechanical, and thermal stabilities are evaluated using the tolerance factor, Born-Huang criteria, and negative formation energy. The obtained lattice constants are 9.31 Å and 24.93 Å, for Rb2TlGaF6 and Rb2TlGaI6 respectively. Rb2TlGaF6 is brittle and Rb2TlGaI6 is ductile. Both compounds exhibit anisotropic behavior. The indirect semiconducting nature (L-X) is demonstrated by the estimated bandgap values of 6.05 eV (4.31 eV) and 1.06 eV (0.52 eV), for Rb2TlGaF6 and Rb2TlGaI6 respectively, using the TB-mBJ (PBE-GGA) potential. Distinctive optical characteristics are studied, including the dielectric function, loss function, conductivity, reflectivity, refractive index, and absorption coefficient. Based on the investigation, both materials exhibit excellent optical conductivity, high light absorption throughout the UV–visible spectrum, and low reflection (within 20% for Rb2TlGaF6 and 40% for Rb2TlGaI6). Lastly, various thermoelectric properties are explored by varying the temperature. Both compounds show a high Seebeck coefficient and low thermal conductivity. The maximum figure of merit (ZT) obtains of 0.61 and 0.81, for Rb2TlGaF6 and Rb2TlGaI6, respectively. These results demonstrate the suitability of Rb2TlGaF6 and Rb2TlGaI6 for thermoelectric and photovoltaic applications.

Nucleation‐Controlled Doping of II–VI Semiconductor Nanocrystals Mediated by Magic‐Sized Clusters

Doping quantum‐confined semiconductor nanocrystals offers an effective way to tailor their unique properties. However, the inherent challenges of nanoscale doping processes, such as the low probability of successful doping, have hindered their practical applications. Nucleation‐controlled doping has emerged as a potential solution, but a comprehensive mechanistic understanding of this process is lacking. Herein, the nucleation‐controlled doping process facilitated by magic‐sized cluster intermediates is elucidated. This approach enables the synthesis of 2D ZnSe quantum nanoribbons with two distinct doping sites. Remarkably, the identity of the dopants plays a critical role in determining the chemical pathways of nucleation‐controlled doping. Substitutional doping of magic‐sized clusters with Mn2+ ions leads to successful substitutional doping of the final 2D nanocrystals. Conversely, Co2+ ions, initially occupying substitutional positions in the magic‐sized cluster intermediates, relocate to alternative sites, such as interstitial sites, in the final nanocrystals. First‐principle calculations of dopant formation energies support these experimental findings, demonstrating the thermodynamic favorability of specific dopant site preferences. Moreover, a consistent tendency is observed in CdSe nanocrystals, suggesting that the proposed doping mechanism is generally applicable to II–VI semiconductors. This study will advance the controlled synthesis of various doped semiconductor nanocrystals using nucleation‐controlled doping processes.

Flame Speed Measurements of Ammonia–Hydrogen Mixtures for Gas-Turbines

Abstract Recent findings from the U.S. Energy Information Administration project an increase in domestic fossil fuel consumption (e.g., petroleum and natural gas) and global greenhouse gas emissions through 2050 (Nalley, S., 2021, “International Energy Outlook 2021 (IEO2021),” IEO2021 Release, CSIS, Center for Strategic and International Studies, Washington, DC, Technical Presentation, pp. 2–12). Consequently, advanced combustion research aims to identify fuels to mitigate fossil fuel consumption while minimizing exhaust emissions. Ammonia (NH3) is one of these candidates, as it has historically been shown to provide high energy potential and zero-carbon emission (CO and CO2) (Hayakawa, A., Goto, T., Mimoto, R., Arakawa, Y., Kudo, T., and Kobayashi, H., 2015, “Laminar Burning Velocity and Markstein Length of Ammonia/Air Premixed Flames at Various Pressures,” Fuel, 159, pp. 98–106). As a hydrogen (H2) carrier, NH3 serves as a possible solution to the U.S. Department of Energy's Hydrogen Program Plan by providing efficient H2 storage and conservation capabilities (U.S. Department of Energy, 2020, “Department of Energy Hydrogen Program Plan,” U.S. Department of Energy, Washington, DC, Report No. DOE/EE-2128). As a result, applied turbine-combustion research of NH3 and H2 fuel has been conducted to identify combustion performance parameters that aid in the design of sustainable turbomachinery (Chiong, M.-C., Chong, C., Ng, J., Mashruk, S., Chong, W., Samiran, N., Mong, G., and Medina, A., 2021, “Advancements of Combustion Technologies in the Ammonia-Fuelled Engines,” Energy Convers. Manage., 244, p. 114460). One of these key combustion parameters is the laminar burning speed (LBS). While abundant literature exists on the combustion of NH3 and H2 fuels, there is not sufficient evidence in high-pressure environments to provide a comprehensive understanding of NH3 and H2 combustion phenomena in turbine-combustor settings. To advance the state of the knowledge, NH3 and H2 mixtures were ignited in a spherical chamber across a range of equivalence ratios at 296 K and 5 atm to understand their flame characteristics and LBS which was determined using a multizone constant volume method. The experimental conditions were selected according to primary turbine-combustor conditions, as much research is needed to support NH3–H2 applicability in turbomachinery for power generation. The effect of H2 addition to NH3 fuel was observed by comparing the LBS for various NH3–H2 mixture compositions. Experimental results revealed increased LBS values for H2 enriched NH3, with the maximum LBS occurring at stoichiometry. The experimental data were accurately predicted by the University of Central Florida (UCF) NH3–H2 mechanism developed for this investigation, while NUI 1.1 simulations overestimated recorded LBS data by a significant margin. This study demonstrates and quantifies the enhancing effect of H2 addition to NH3 fuels via LBS and strengthens the literature surrounding NH3–H2 combustion reactions for future work.

Theoretical Study on Pt1/CeO2 Single Atom Catalysts for CO Oxidation

Understanding the influence of structural configurations on catalytic performance is crucial for optimizing atom‐efficient single‐atom catalysts (SACs). In this study, we conducted a density functional theory (DFT) investigation of single Pt atoms positioned at step‐edges and within a solid solution on the CeO2(111) surface. We compared these configurations in terms of thermodynamic stability, electronic properties, and further potential energy surfaces for CO oxidation. Stability studies revealed that the solid solution catalyst exhibits greater stability compared to the step‐edge catalyst. Additionally, the Pt in the solid solution catalyst can effectively activate lattice oxygen atoms, making the catalyst more conducive to the formation of oxygen vacancies. The CO oxidation process was analyzed using the Mars‐van Krevelen mechanism, revealing that the solid solution catalyst possesses a more moderate CO adsorption energy. This, coupled with its lower oxygen vacancy formation energy, leads to reduced energy barriers throughout the CO oxidation cycle. Our findings highlight the strong dependence of catalytic activity on the specific configuration of Pt atoms within the CeO2 matrix, with the solid solution model demonstrating superior catalytic efficiency compared to the step‐edge‐supported Pt catalysts.

Au-Doped Black Silicon Photodetector Fabricated by a Femtosecond Laser with Excellent Near-Infrared Response.

Silicon photonic devices are key components in optical imaging and sensing for communication, and the development of silicon-based photodetectors with ideal performance in the visible and infrared spectral ranges can promote the application of silicon photonics in various photoelectronic systems. Here, a Au-doped black silicon photodetector was prepared by a femtosecond laser direct writing technique. The conical micro-/nanostructures with different sizes were produced by different laser fluence irradiation. Ultrafast pump-probe technology revealed that the strong spallation process and phase explosion between Au and silicon facilitate the interfusion of Au atoms into the silicon lattice. EDS analyses, Raman spectra, and XPS spectra show the uniform distribution of Au elements, multiconfiguration amorphous phase transition, and stable chemical valence states of Au elements in Au-doped black silicon layers, respectively. The excellent geometric light trapping performance of the surface conic structure-assisted photodetector achieved a high absorptance of 95% in the 200-1100 nm band. Simultaneously, the introduction of the intermediate band by Au hyperdoping also leads to a strong absorptance of 75% in the 1100-2500 nm band. The photoelectrical response rate of the Au-doped black silicon photodetectors increased by 10 times in the infrared wavelength band by means of the introduced intermediate energy levels through Au element doping. The switching photocurrent ratio is also found to be boosted 10 times, which comes from the reduction of the photon injection barrier. The excellent photoelectronic properties lead to the increased potential of femtosecond laser processing for integration with photonics and electronics, which shows great possibilities in the further progress of energy devices, information technology, and artificial intelligence.

High-precision prediction of microalgae biofuel production efficiency: employing ELG ensemble method

Microalgae biofuels are considered a significant source of future renewable energy due to their efficient photosynthesis and rapid growth rates. However, practical applications face numerous challenges such as variations in environmental conditions, high cultivation costs, and energy losses during production. In this study, we propose an ensemble model called ELG, integrating Empirical Mode Decomposition (EMD), Long Short-Term Memory (LSTM), and Gradient Boosting Machine (GBM), to enhance prediction accuracy. The model is tested on two primary datasets: the EIA (U.S. Energy Information Administration) dataset and the NREL (National Renewable Energy Laboratory) dataset, both of which provide extensive data on biofuel production and environmental conditions. Experimental results demonstrate the superior performance of the ELG model, achieving an RMSE of 0.089 and MAPE of 2.02% on the EIA dataset, and an RMSE of 0.1 and MAPE of 2.21% on the NREL dataset. These metrics indicate that the ELG model outperforms existing models in predicting the efficiency of microalgae biofuel production. The integration of EMD for preprocessing, LSTM for capturing temporal dependencies, and GBM for optimizing prediction outputs significantly improves the model’s predictive accuracy and robustness. This research, through high-precision prediction of microalgae biofuel production efficiency, optimizes resource allocation and enhances economic feasibility. It advances technological capabilities and scientific understanding in the field of microalgae biofuels and provides a robust framework for other renewable energy applications.

Demystifying Synergistic Multifunctional Electrocatalysis of N-Doped Graphene/WS2 Heterostructure with Single-Atom Catalysts for Water Splitting and Fuel Cells.

As the demand for sustainable energy continues to rise, electrocatalysis has become increasingly prominent in the advancement of clean energy technologies. By scrutinizing the material to function as a multifunctional catalyst, the effectiveness of energy conversion processes is significantly enhanced. This study focuses on harnessing graphene/WS2 van der Waals heterostructures for overall water splitting and fuel cell applications, using transition metals (TMs) from Sc-Zn as single-atom catalysts (SACs). Additionally, the research explores the synergistic effect of nitrogen doping combined with SACs to modify the material into multifunctional catalysts. The stability of all TMs as SACs in the vdW heterostructure (TM@GW) and nitrogen-doped TM@GW (TM@NGW) is validated with negative cohesive and formation energies, and thermodynamic stability is also corroborated with ab initio molecular dynamics (AIMD) analysis at both 300 and 500 K for 5 ps. The observed electrocatalytic performance of TM@GW and TM@NGW depicts that the Ni@NGW system exhibits trifunctional property with the lowest overpotentials {ηHER; ηOER; ηORR = 0.21; 0.42; 0.27 V}. Additionally, the Cr@NGW material displays bifunctional catalytic activity for the OER and ORR, with overpotentials of 0.53 and 0.37 V, respectively. The synergistic effect between N doping and SACs is further studied with the d, p band centers and density of states calculations. Furthermore, the scaling relation between the adsorption of intermediates and reaction kinetics is studied, which validates the coaction of N and SACs in the TM@NGW heterostructure. This study demonstrates that the inclusion of SACs and nitrogen atoms in the GW heterostructure significantly enhances the catalytic performance by approximately 26%, effectively transforming the system into a multifunctional catalyst. These findings emphasize the role of SACs in vdW heterostructures and N doping effects, providing valuable insights to guide the design of advanced catalysts for water splitting and fuel cell applications.