Low Density Of States Research Articles

Magnetic Properties of All-d Metallic Heusler Compounds: A First-Principles Study

All-d metallic Heusler compounds are promising materials for nanoelectronic applications. Such materials combining 3d, 4d, and 5d atoms have not yet been studied. In this respect, we perform ab initio electronic structure calculations and focus on Co2MnZ, Rh2MnZ, and Ru2MnZ compounds, where Z represents transition metal atoms from groups 3B, 4B, 5B, and 6B of the periodic table. Our results demonstrate that most of these compounds exhibit a distinctive region of very low minority-spin state density at the Fermi level when crystallized in the L21 lattice structure. The Co-based compounds follow a Slater–Pauling behavior for their total spin magnetic moments, while the Ru-based compounds consistently deviate from the predicted Slater–Pauling values. Rh-based compounds show similarities to Co-based compounds for lighter Z atoms and to Ru-based compounds for heavier Z atoms. We find that the choice of the Z element within the same periodic table column has only a minor effect on the results, except for the Rh2Mn(Cr, Mo, W) compounds. Our findings suggest that these compounds hold significant promise for applications in spintronics and magnetoelectronics.

Quantum statistical mechanics of the Sachdev-Ye-Kitaev model and charged black holes

This review is a contribution to a book dedicated to the memory of Michael E. Fisher. The first example of a quantum many body system not expected to have any quasiparticle excitations was the Wilson-Fisher conformal field theory. The absence of quasiparticles can be established in the compressible, metallic state of the Sachdev-Ye-Kitaev model of fermions with random interactions. The solvability of the latter model has enabled numerous computations of the non-quasiparticle dynamics of chaotic many-body states, such as those expected to describe quantum black holes. We review thermodynamic properties of the SYK model, and describe how they have led to an understanding of the universal structure of the low energy density of states of charged black holes without low energy supersymmetry.

Supercritical retrograde solubility in R-14 and the second law of thermodynamics

A closed transcritical power cycle is described that uses a positive excess enthalpy of solution reaction differential between the reaction in the cycle’s high-density liquid state and low-density expanded gas state to internally transfer heat energy. The heat energy input to satisfy the solution reaction near the cycle’s low temperature is returned as heat during supercritical retrograde solubility near the cycle’s high temperature before that heat energy affects gas expansion. The power cycle format is used to frame this heat energy transfer so that Carnot efficiency can be used to calculate the maximum second law allowed amount of heat energy that can be transferred. If the amount of heat transfer exceeds the determined minimum threshold, the cycle’s Q efficiency will surpass the cycle’s T efficiency. The process demonstrates that the maximum positive excess enthalpy differential allowed by the second law is irreconcilably low.

SNDM Study of the MOS Interface State Densities on the 3C-SiC / 4H-SiC Stacked Structure

The layer structure of 3C-SiC stacked on 4H-SiC is implemented by simultaneous lateral epitaxy (SLE). The SLE, involving spontaneous nucleation of 3C-SiC(111) on the 4H-SiC(0001) surface followed by step-controlled epitaxy, facilitates the creation of a single-domain 3C-SiC layer with an epitaxial relationship to the underlying 4H-SiC, establishing a coherent (111)//(0001) interface aligned in the basal plane. An extremely low state density at an interface between thermally grown SiO2 and SLE-grown 3C-SiC layer is revealed by local deep level transient spectroscopy (local-DLTS) based on scanning nonlinear dielectric microscopy (SNDM).

Pressure dependence of intermediate-range order and elastic properties of glassy Baltic amber.

Amber is a unique example of a fragile glass that has been extensively aged below its glass transition temperature, thus reaching a state that is not accessible under normal experimental conditions. We studied the medium-range order of Baltic amber by x-ray diffraction (XRD) at high pressures. The pressure dependences of the low-angle XRD intensity between 0 and 5 Å^{-1} were measured from 0 to 7.3 GPa by the energy-dispersive XRD. The first diffraction peak at 1.1 Å^{-1} and ambient pressure has a doublet structure consisting of the first sharp diffraction peak (FSDP) at 1.05 Å^{-1} and the second feature at 1.40 Å^{-1}. The peak position and the width of the FSDP increase as the pressure increases, while the intensity of the FSDP decreases. Below P_{0}=2.4 GPa, the rapid increase of the FSDP peak position was observed, while above P_{0}, the gradual increase was observed. Below P_{0}, voids and holes in a relatively low-density state are suppressed, whereas above P_{0}, the suppression becomes mild. Such a change suggests the crossover from the low- to high-density state at P_{0}. There is a close correlation between the pressure dependence of XRD and previously reported sound velocity results. The correlation between the mean-square fluctuation of the shear modulus on the nanometer scale and fragility in amber and other glass formers is also discussed.

A deep learning-based method for estimating the main stem length of sweet potato seedlings

The length of sweet potato seedling main stems is critical for harvest decisions, but accurately measuring it is challenging due to leaf occlusion and self-curvature. This study proposes a method for stem reconstruction and length estimation using a two-stage classifier, feature extraction, and semantic segmentation to obtain stem masks. Image processing separates clustered skeletons into singular lines for detailed analysis. Object detection identifies roots, stem-leaf intersections, and establishes a search relationship among segments. Stems are reconstructed based on directional, distance, and curvature constraints, then divided into four parts for length estimation using stereo depth information. Experimental results demonstrate effectiveness under various conditions: un-occluded, partially occluded, curved stems, and low-density clusters. Median length estimation error is 1.7 cm, with maximum and minimum errors of 3.2 cm and 0.3 cm respectively. This automated method provides a reliable solution for sweet potato seedling harvest and grading.

Interplay of Cooper Pairs and Zero-Energy Quasiparticles in a Gapless Superconductor.

The interplay between Cooper pairs and Bogoliubov-de Gennes (BdG) quasiparticles is a topic of considerable interest in the quantum properties of solids, but its important ingredient, the sufficient amount of low-energy quasiparticles to interact with Cooper pairs remains elusive in conventional superconductors. Here a gapless superconductor with coupled paramagnetic atomic layers is used to generate a significant amount of zero-energy quasiparticles that Anderson-localize and bifurcate into regions of high and low zero-energy quasiparticle density of states. The enriched zero-energy quasiparticles induce puddled superconductivity and Josephson vortices. This discovery not only advances the understanding of the mutual interaction of Cooper pairs and BdG quasiparticles but also opens a new avenue for exploring and controlling exotic quantum phenomena where superconductivity, disorder, and spin degrees of freedom are entangled.

Photocurrent interference spectroscopy of solids and characterization of semiconductor solar-cell materials

Photocurrent measurements are widely used to study the intrinsic optoelectronic properties of semiconductors, such as photocarrier generation efficiency and carrier mobility, as well as evaluate the performance of optoelectronic devices, such as solar cells and photodetectors. Interferometric spectroscopy precisely measures optical properties and gathers optical spectra information on semiconductors. Consequently, photocurrent-based interferometric measurements, with high signal-to-noise ratios, high resolution, and broad frequency bandwidths, can probe the energy distributions of low-density defects and impurities and investigate charge transport in materials and devices. Here, we demonstrate that photocurrent interference spectroscopy reveals the intrinsic properties of solar-cell materials: bulk crystals of GaAs and halide perovskite, and thin films of halide perovskite and quantum dot. We show that homodyne interference spectroscopy of photocurrent can monitor low-density localized states in semiconductors and that it can be used in combination with other spectroscopy techniques, such as photoluminescence measurements, to provide a deep understanding of photocurrent generation processes. Furthermore, we show that heterodyne interference spectroscopy of photocurrent can be used to investigate the frequency dependence of material parameters, such as the dielectric constant, absorption coefficient, and reflectance. As an application, we used interference spectroscopy of photocurrent to show the impact of multiexcitons on the photoabsorption and photocarrier generation processes in quantum dot solar cells. Finally, we used it to reveal the distinctive spectral characteristics at the band edge of a halide perovskite, which is considered to be an exceptional solar-cell material with high energy conversion efficiency.

Characteristics of Fully-Depleted Poly-Si Thin Film Transistors Operated in Above-Threshold Region with Low Drain Bias

Transfer and output characteristics of fully-depleted polycrystalline silicon thin film transistors, including both tail and deep acceptor-like trap states in bulk, in the above-threshold region with low drain bias are presented under low or high state density in the situation without or with interface charge, respectively. The characteristics are calculated by a simple surface-potential-based drain current model in the strong inversion region with valid bias condition explained, and 2D-device simulation. The above-threshold region is found to be divided into Regions I and II, with Vsi , indicating the channel beginning to be completely strongly-inverted and large currents, and explication of deviations between the model and simulation in Region I. The large-traps effect on the range of Region I and Vth in the high state density situation is discovered.

How do productivity gradient and diffusion shape patterns in a plant–herbivore grazing system?

Natural systems show heterogeneous patchy distributions of vegetation over large landscapes. Reaction–diffusion systems can demonstrate such heterogeneity of species distributions. Here, we analyse a reaction–diffusion model of plant–herbivore interactions in two-dimensional space to illustrate non-homogeneous distributions of plants and herbivores. The non-spatial system shows bottom-up control, where herbivore density is low under low and high primary productivity but increased at intermediate productivity. In addition, the non-spatial system provides bistability between a dense vegetation state devoid of herbivores and a coexisting state of plants and herbivores. In the spatiotemporal model, we give analytical conditions of occurring diffusion-driven (Turing) instability, where a novel point in our model is the relative dispersal of herbivores, which represents the movement of herbivores from a higher to a lower vegetation state in addition to the self-diffusion of both species. It is shown that heterogeneity in the population distribution does not occur if the relative dispersal of herbivores is low, but it appears in the opposite case. Due to bistability in the underlying non-spatial system, the spatiotemporal model produces initial value-dependent patterns. The two initial values make different patterns despite having the same primary productivity and relative dispersal rate. As productivity increases with a given relative herbivore dispersal, pattern transition occurs from a blend of stripes and spots of low vegetation state to a predominantly low-density vegetation state with smaller patches of densely vegetated states with one initial value. On the contrary, a discernible change in vegetation patterns from cold spots in the dense vegetation to hot stripes in the primarily low-vegetated state is noticed under the other initial population value. Furthermore, the population distributions of plants and herbivores in the entire domain after a long period are heterogeneous for both initial values, provided the relative herbivore dispersal is substantial. We estimated mean population densities to observe species fitness in the whole domain under variable productivity. When productivity is high, the mean population density of plants may go up or down, depending on the herbivore’s relative dispersal rate. In contrast to the bottom-up control dynamics of the non-spatial system, the system exhibits a top-down control under high relative dispersal, where the herbivore regulates vegetation growth under high productivity. On the other hand, herbivores are extinct under high productivity if the relative dispersal is low.

Structural stability, mechanical, and thermodynamic properties under pressure of B2-type CuM (M = Be, Al, and Zn) alloys: a DFT investigation

In this work, we systematically examined the structural stability, mechanical properties, and thermodynamic behavior of B2-type CuBe alloy, and compared the results with isostructural Cu-based alloys (CuAl and CuZn) by employing first-principles calculations in the pressure range of −22 to 100 GPa. This study revealed the stable existence of CuBe alloy at low-density expansion states (e.g. ∼ −20 GPa), indicating its superior structural stability compared to CuAl and CuZn. The pressure dependence of properties such as cell parameter a (a/a 0) and density ρ (ρ/ρ 0), elastic parameters (elastic constants C ij , bulk modulus B, shear modulus G, and Young's modulus E), deduced parameters (B/G ratio, Poisson's ratio ν, Vickers hardness, sound velocity, and Debye termperature ΘD), and thermodynamic parameters (free energy F, entropy S, and heat capacity C v) were investigated. All CuM (M = Be, Al, and Zn) alloys had more difficulty undergoing uniaxial stress than shear stress. External pressure reduced the ductility of the CuBe alloy, while excess pressure (P > 50 GPa) resulted in increased ductility, which was similar to CuAl but different from CuZn. The hardness and ΘD values demonstrated consistent variation corresponding to the ductility changes. Thermodynamic parameters were minimally affected by pressure, and the stronger interactions led to greater F in the CuBe alloy. These findings offer confidence for the future design of ordered Cu-Be alloys with exceptional properties.

Topological semimetal interface resistivity scaling for vertical interconnect applications

In this work, we explore the electron scattering characteristics at interfaces between normal metals and topological semimetals in bulk as well as in thin film structures. We consider Cu/Ta and CoSi/Ta as representative metal/metal and topological semimetal/metal interface structures, respectively. For bulk interface structures, we find that metal/topological semimetal interfaces have roughly 20× higher interfacial resistivity than normal metal/metal interfaces primarily due to the low electronic density of states, the Fermi level in bulk topological semimetals. For thin films, we find that normal metal/metal interfacial resistivity shows a weak dependence on film thickness and is generally close to the corresponding bulk value. Interfaces between surface-conduction dominated topological semimetals, such as CoSi and normal metals in thin films, however, show decreasing interfacial resistivity with decreasing film thickness. This apparent reduction in interface resistivity originates from the surface-dominated transport, where the total transmission across the interface varies little with reduced film thickness, yielding an effective increase in interface conductivity at smaller dimensions. These results suggest that topological semimetals may be attractive candidates for next-generation interconnect materials with critically small dimensions where interfaces with other metals are ubiquitous.

Pressure dependent physical properties of a potential high-TC superconductor ScYH6: Insights from first-principles study

Cubic ScYH6 is elastically and thermodynamically stable within the pressure range considered. Moreover, the compound is brittle. The elastic anisotropy of ScYH6 is low and the machinability index is moderate which increases gradually with rising pressure. It is a hard material. The electronic band structure shows weakly metallic character with low density of states at the Fermi level. The Debye temperature of the compound is high and increases with increasing pressure. The Grüneisen parameter of ScYH6 is low and the phonon thermal conductivity is high at room temperature. The compound is a very efficient reflector of infrared radiation. ScYH6 is also an efficient absorber of visible and ultraviolet light. We have investigated the pressure induced changes in the predicted superconducting state properties. The superconducting transition temperature is found to increase slowly with increasing pressure.

Confining single Er3+ ions in sub-3 nm NaYF4 nanoparticles to induce slow relaxation of the magnetisation

Molecular systems known as single-molecule magnets (SMMs) exhibit magnet-like behaviour of slow relaxation of the magnetisation and magnetic hysteresis and have potential application in high-density memory storage or quantum computing. Often, their intrinsic magnetic properties are plagued by low-energy molecular vibrations that lead to phonon-induced relaxation processes, however, there is no straightforward synthetic approach for molecular systems that would lead to a small amount of low-energy vibrations and low phonon density of states at the spin-resonance energies. In this work, we apply knowledge accumulated over the last decade in molecular magnetism to nanoparticles, incorporating Er3+ ions in an ultrasmall sub-3 nm diamagnetic NaYF4 nanoparticle (NP) and probing the slow relaxation dynamics intrinsic to the Er3+ ion. Furthermore, by increasing the doping concentration, we also investigate the role of intraparticle interactions within the NP. The knowledge gained from this study is anticipated to enable better design of magnetically high-performance molecular and bulk magnets for a wide variety of applications, such as molecular electronics.

Glass-Like Phonon Dynamics and Thermal Transport in a GeTe Nano-Composite at Low Temperature.

In this work, the experimental evidence of glass-like phonon dynamics and thermal conductivity in a nanocomposite made of GeTe and amorphous carbon is reported, which is of interest for microelectronics, and specifically phase change memories. It is shown that, the total thermal conductivity is reduced by a factor of three at room temperature with respect to pure GeTe, due to the reduction of both electronic and phononic contributions. This latter, similarly to glasses, is small and weakly increasing with temperature between 100 and 300 K, indicating a mostly diffusive thermal transport and reaching a value of 0.86(7)Wm-1K-1 at room temperature. A thorough investigation of the nanocomposite's phonon dynamics reveals the appearance of an excess intensity in the low energy vibrational density of states, reminiscent of the Boson peak in glasses. These features can be understood in terms of an enhanced phonon scattering at the interfaces, due to the presence of elastic heterogeneities, at wavelengths in the 2-20 nm range. The findings confirm recent simulation results on crystalline/amorphous nanocomposites and open new perspectives in phonon and thermal engineering through the direct manipulation of elastic heterogeneities.

Impact of LuxS on virulence and pathogenicity in Klebsiella pneumoniae exhibiting varied mucoid phenotypes.

How the LuxS/AI-2 quorum sensing (QS) system influences the pathogenicity of K. pneumoniae is complicated by the heterogeneity of the bacterial mucoid phenotypes. This study aims to explore the LuxS-mediated regulation of the pathogenicity of K. pneumoniae with diverse mucoid phenotypes, including hypermucoid, regular-mucoid, and nonmucoid. The wild-type, luxS knockout, and complemented strains of three K. pneumoniae clinical isolates with distinct mucoid phenotypes were constructed. The results revealed the downregulation of virulence genes of regular-mucoid, and nonmucoid but not hypermucoid strains. The deletion of luxS reduced the pathogenicity of the regular-mucoid, and nonmucoid strains in mice; while in hypermucoid strain, luxS knockout reduced virulence in late growth but enhanced virulence in the early growth phase. Furthermore, the absence of luxS led the regular-mucoid and nonmucoid strains to be more sensitive to the host cell defense, and less biofilm-productive than the wild-type at both the low and high-density growth state. Nevertheless, luxS knockout enhanced the resistances to adhesion and phagocytosis by macrophage as well as serum-killing, of hypermucoid K. pneumoniae at its early low-density growth state, while it was opposite to those in its late high-density growth phase. Collectively, our results suggested that LuxS plays a crucial role in the pathogenicity of K. pneumoniae, and it is highly relevant to the mucoid phenotypes and growth phases of the strains. LuxS probably depresses the capsule in the early low-density phase and promotes the capsule, biofilm, and pathogenicity during the late high-density phase, but inhibits lipopolysaccharide throughout the growth phase, in K. pneumoniae.IMPORTANCECharacterizing the regulation of physiological functions by the LuxS/AI-2 quorum sensing (QS) system in Klebsiella pneumoniae strains will improve our understanding of this important pathogen. The genetic heterogeneity of K. pneumoniae isolates complicates our understanding of its pathogenicity, and the association of LuxS with bacterial pathogenicity has remained poorly addressed in K. pneumoniae. Our results demonstrated strain and growth phase-dependent variation in the contributions of LuxS to the virulence and pathogenicity of K. pneumoniae. Our findings provide new insights into the important contribution of the LuxS/AI-2 QS system to the networks that regulate the pathogenicity of K. pneumoniae. Our study will facilitate our understanding of the regulatory mechanisms of LuxS/AI-2 QS on the pathogenicity of K. pneumoniae under the background of their genetic heterogeneity and help develop new strategies for diminished bacterial virulence within the clinical K. pneumoniae population.

Theoretical modeling of the electronic structure and Fermi surfaces of Gd4Sb3 and GdSb2 compounds

Our theoretical modeling of the electronic structure in the intermetallic Gd4Sb3 and GdSb2 compounds has been done in the framework of density functional theory accounting for spin-orbit coupling. It revealed the metallic character of the summed total density of electronic states for both materials. The complicated Fermi surfaces were found in the half-metallic Gd4Sb3 compound which corresponds to the band structure. The GdSb2 material is obtained to be a bad metal with the low density of states near the Fermi energy, the Fermi surfaces of GdSb2 are found to have the cylindrical shape.

Controlling the Superconductivity of Nb2PdxS5 via Reversible Li Intercalation.

The Nb2PdxS5 (x ≈ 0.74) superconductor with a Tc of 6.5 K is reduced by the intercalation of lithium in ammonia solution or electrochemically to produce an intercalated phase with expanded lattice parameters. The structure expands by 2% in volume and maintains the C2/m symmetry and rigidity due to the PdS4 units linking the layers. Experimental and computational analysis of the chemically synthesized bulk sample shows that Li occupies triangular prismatic sites between the layers with an occupancy of 0.33(4). This level of intercalation suppresses the superconductivity, with the injection of electrons into the metallic system observed to also reduce the Pauli paramagnetism by ∼40% as the bands are filled to a Fermi level with a lower density of states than in the host material. Deintercalation using iodine partially restores the superconductivity, albeit at a lower Tc of ∼5.5 K and with a smaller volume fraction than in fresh Nb2PdxS5. Electrochemical intercalation reproduces the chemical intercalation product at low Li content (<0.4) and also enables greater reduction, but at higher Li contents (≥0.4) accessed by this route, phase separation occurs with the indication that Li occupies another site.

First principles study on structural stability, mechanical, and thermodynamic properties of &lt;i&gt;γ'&lt;/i&gt;-Co&lt;sub&gt;3&lt;/sub&gt;(V, &lt;i&gt;M&lt;/i&gt;) (&lt;i&gt;M&lt;/i&gt; = Ti, Ta) phase

This research focuses on enhancing Co-based high-temperature alloys by using &lt;i&gt;γ'&lt;/i&gt; precipitate phases to address the structural metastability of &lt;i&gt;γ'&lt;/i&gt;-Co&lt;sub&gt;3&lt;/sub&gt;(Al, W). By adding Ti and Ta, the &lt;i&gt;γ'&lt;/i&gt;-Co&lt;sub&gt;3&lt;/sub&gt;(V, Ti) and &lt;i&gt;γ'&lt;/i&gt;-Co&lt;sub&gt;3&lt;/sub&gt;(V, Ta) of Co-V alloys are stabilized, surpassing the performance of traditional Co-Al-W alloys. Utilizing a 2×2×2 supercell model and density functional theory (DFT), we investigate these alloys' phase stabilities and mechanical, thermodynamic, and electronic properties. Our findings show that &lt;i&gt;γ'&lt;/i&gt;-Co&lt;sub&gt;3&lt;/sub&gt;(V, Ti) phase and &lt;i&gt;γ'&lt;/i&gt;-Co&lt;sub&gt;3&lt;/sub&gt;(V, Ta) phases are stable at 0 K, evidenced by negative formation enthalpies and stable phonon spectra. Mechanical analysis confirms their stabilities through elastic constants and detailed evaluations of properties such as bulk modulus, shear modulus, and Young’s modulus, revealing excellent resistance to deformation and ductility. The electronic structure analysis further distinguishes &lt;i&gt;γ'&lt;/i&gt;-Co&lt;sub&gt;3&lt;/sub&gt;(V, Ta) for superior electronic stability, which is attributed to its lower state density and deviation from “pseudogap” peaks. Thermodynamically, the quasi-harmonic Debye model highlights the &lt;i&gt;γ'&lt;/i&gt;-Co&lt;sub&gt;3&lt;/sub&gt;(V, Ti) phase’s temperature-sensitive thermal expansion coefficient, while &lt;i&gt;γ'&lt;/i&gt;-Co&lt;sub&gt;3&lt;/sub&gt;(V, Ta) maintains higher stability at elevated temperatures. As temperature rises, both phases show decreased resistance to deformation, though they maintain comparable heat resistance due to low-temperature dependency. These results suggest that Co-V-Ti alloy and Co-V-Ta alloy can maintain their &lt;i&gt;γ'&lt;/i&gt; phase stability at higher temperatures, enhancing Co-based high-temperature alloys’ performances and phase stabilities. This progress is crucial for developing new Co-based superalloys, and is of great significance for their applications and performance optimization.

Wavelength-dependent intersystem crossing dynamics of phenolic carbonyls in wildfire emissions.

Quantum chemical calculations were employed to construct Jablonski diagrams for a series of phenolic carbonyls, including vanillin, iso-vanillin, 4-hydroxybenzaldehyde, syringaldehyde, and coniferyl aldehyde. These molecules can enter the Earth's atmosphere from forest fire emissions and participate in photochemical reactions within the atmospheric condensed phase, including cloud and fog droplets and aqueous aerosol particles. This photochemistry alters the composition of light-absorbing organic content, or brown carbon, in droplets and particles through the formation and destruction of key chromophores. This study demonstrates that following photon absorption, phenolic carbonyls efficiently transition to triplet states via intersystem crossings (ISC), with rate coefficients ranging from 109 to 1010 s-1. Despite the presence of multiple potential ISC pathways due to several lower-lying triplet states, a single channel is found to dominate for each system. We further investigated the dependence of the ISC rate constant (kISC) on the vibrational excitation energy of the first accessible (ππ*) singlet excited state (S1 or S2, depending on the molecule), and compared it with the measured wavelength dependence of the photochemical quantum yield (Φloss). Although our model only accounts for intramolecular nonradiative electronic transitions, it successfully captures the overall trends. All studied molecules, except coniferyl aldehyde, exhibit saturation in the dependence of both kISC and Φloss on the wavelength (or vibrational excitation energy). In contrast, coniferyl aldehyde displays a single maximum, followed by a monotonic decrease as the excitation energy increases (wavelength decreases). This distinct behavior in coniferyl aldehyde may be attributed to the presence of a double-bonded substituent, which enhances π-electron conjugation, and reduces the exchange energy and thus the adiabatic energy gap between the S1(ππ*) state and the target triplet state. For small energy gaps, the classical acceptor modes of the ISC process are less effective, leading to a low effective density of final states. Larger gaps enhance the effective density of states, making the wavelength dependence of the ISC more pronounced. Our calculations show that while all the studied phenolic carbonyls have similar acceptor modes, coniferyl aldehyde has a substantially smaller adiabatic gap (1700 cm-1) than the other molecules. The magnitude of the adiabatic energy gap is identified as the primary factor determining the energy/wavelength dependence of the ISC rate and thus Φloss.