bluuebunny/crossref_metadata_2025_split huggingface dataset:
Comparative first principles investigation on the structural, optoelectronic and vibrational properties of strain-engineered graphene-like AlC3, BC3 and C3N monolayers
Authors: Bhattacharjee Souvik , Banerjee Anibrata , Chattopadhyay Kalyan Kumar 
Published: March 2024

Abstract
Three cardinal two-dimensional semiconductors viz., AlC3, BC3 and C3N, closely resembling the graphene structure, are intriguing contenders for emerging optoelectronic and thermomechanical applications. Starting from a critical stability analysis, this density functional theory study delves into a quantitative assessment of structural, mechanical, electronic, optical, vibrational and thermodynamical properties of these monolayers as a function of biaxial strain

(
ε
)

in a sublinear regime

(

−
2
%
⩽
ε
⩽
4
%

)

of elastic deformation. The structures with cohesive energies slightly smaller than graphene, manifest exceptional mechanical stiffness, flexibility and breaking stress. The mechanical parameters have been deployed to further cultivate acoustic attributes and thermal conductivity. The hexagonal structures with mixed ionic-covalent molecular bonds have indirect electronic band-gap and work-function acutely sensitive to

ε

. Dispersions of optical dielectric function, energy loss, refractive index, extinction coefficient, reflectivity, absorption coefficient and conductivity are deciphered in the UV–Vis–NIR regime against strain, where particular frequency bands featuring high polarization, dissipation, absorbance or reflectance are identified. Phonon band-structure and density of states testify dynamic stability in the ground state for all systems except the compressed ones. A comprehensive group theoretical analysis is performed to cultivate rotational; infrared and Raman-active modes, and the nature of molecular vibrations is delineated. The red-shifting of phonon bands and

E

2
g

/

A

1
g

Raman peaks with increasing

ε

, associates estimation of Grüneisen parameter. Finally, strain-induced alterations of thermodynamic quantities such as entropy, enthalpy, free energy, heat capacity and Debye temperature are studied, followed by a molecular dynamics-based stability assessment under canonical ensemble.
C3N based heterobilayers: a potential platform to explore optoelectronic and thermoelectric properties
Authors: Mondal Deep , Ghosal Supriya , Jana Susmita , Roy Anirban , Asfakujjaman  , Basak Krishnanshu , Ghosh Mainak , Jana Debnarayan 
Published: March 2024

Abstract
We theoretically investigate the full thermal transport and optoelectronic features of two established van der Waals heterostructures based on the recently synthesized monolayer of C3N using the machinery of the Boltzmann transport equation and GW+BSE calculations. Among the structures, C3N/hBN tends to exhibit a small indirect gap semiconducting nature with an admixture of comparatively higher ‘flat-and-dispersiveness’ and band degeneracy in the conduction band minima. A nearly comparable high thermoelectric power factor is observed for both carrier types at 300 K and 900 K at specific concentrations. The other material, C3N/Graphene however maintains a low Seebeck coefficient with large electrical conductivity which correctly manifests its metallic character. A combination of low atomic mass, higher anharmonicity and longer lifetime of acoustic phonons in C3N/hBN results in an intermediate lattice thermal conductivity (196 W m−1 K−1) at room temperature as compared to its constituent monolayers. Under heavy n-type doping, C3N/hBN hetero-bilayer displays a figure of merit value of 0.13 (and 0.36) at room temperature (and at 900 K). As per the optical signatures are concerned, C3N/hBN reveals two distinct absorption peaks with a high electron–hole quasiparticle interaction energy correction. Besides both the heterostructures display a much better absorption throughout the spectrum as compared to graphene. We expect these findings will motivate future research in designing thermoelectric and optoelectronic materials made of light mass, earth-abundant and non-toxic elements.
Enhancing piezoelectric performance of CNTs through B and N substitution under combined mechanical loads: insights from MD simulations
Authors: Luhadiya Nitin , Kundalwal S I 
Published: March 2024

Abstract
The piezoelectric properties of carbon nanotubes (CNTs) doped with boron (B) and nitrogen (N) were studied using the classical molecular dynamics (MD) simulation software package large scale atomic/molecular massively parallel simulator. The interactions among the nanotube atoms C, N, and B were calculated using the Tersoff potential. MD simulations were performed to observe the changes in the piezoelectric coefficient of the doped CNTs under loading conditions like tension, torsion, and a combination of both. We considered a wide range of chirality to determine the influence of structural variation on the piezoelectric effect. The study revealed that B-CNTs exhibit superior piezoelectric coefficients compared to N-CNTs, indicating the significant role of dopant type. Moreover, under tensile loading, zigzag-oriented B-CNTs showed higher piezoelectric coefficients with a maximum

e

33

= 0.2441 C m−2, whereas under torsional loading, armchair-oriented B-CNTs showed enhanced response with a maximum

e

36

= 0.0564 C m−2. A notable observation was that under combined loading conditions (tensile and torsional), the piezoelectric behavior of the B-CNTs was dependent on the nanotube’s chirality and did not yield a linear additive response. The polarization induced under combined loading in most of the doped CNTs is significantly higher than the sum of polarization generated under tensile and torsional loading conditions. This behavior suggests that the overall piezoelectric effect under combined loading can be enhanced, which emphasizes the need for an approach to optimize the mechanical loading condition. The results showcase the potential of B-/N-CNTs to be engineered for efficient performance by demonstrating that tailored mechanical loading can enhance the piezoelectric responses in doped CNTs, opening a pathway for highly functional and efficient nanoscale piezoelectric devices.
Neural blind deconvolution for deblurring and supersampling PSMA PET
Authors: Sample Caleb , Rahmim Arman , Uribe Carlos , Bénard François , Wu Jonn , Fedrigo Roberto , Clark Haley 
Published: March 2024

Abstract

Objective. To simultaneously deblur and supersample prostate specific membrane antigen (PSMA) positron emission tomography (PET) images using neural blind deconvolution. Approach. Blind deconvolution is a method of estimating the hypothetical ‘deblurred’ image along with the blur kernel (related to the point spread function) simultaneously. Traditional maximum a posteriori blind deconvolution methods require stringent assumptions and suffer from convergence to a trivial solution. A method of modelling the deblurred image and kernel with independent neural networks, called ‘neural blind deconvolution’ had demonstrated success for deblurring 2D natural images in 2020. In this work, we adapt neural blind deconvolution to deblur PSMA PET images while simultaneous supersampling to double the original resolution. We compare this methodology with several interpolation methods in terms of resultant blind image quality metrics and test the model’s ability to predict accurate kernels by re-running the model after applying artificial ‘pseudokernels’ to deblurred images. The methodology was tested on a retrospective set of 30 prostate patients as well as phantom images containing spherical lesions of various volumes. Main results. Neural blind deconvolution led to improvements in image quality over other interpolation methods in terms of blind image quality metrics, recovery coefficients, and visual assessment. Predicted kernels were similar between patients, and the model accurately predicted several artificially-applied pseudokernels. Localization of activity in phantom spheres was improved after deblurring, allowing small lesions to be more accurately defined. Significance. The intrinsically low spatial resolution of PSMA PET leads to partial volume effects (PVEs) which negatively impact uptake quantification in small regions. The proposed method can be used to mitigate this issue, and can be straightforwardly adapted for other imaging modalities.
Heterogeneous nucleation optimization from AgCl and reduction control in ethylene glycol for fast and reproducible synthesis of silver nanowires
Authors: Li Shuxin , Zhang Chengdong , Ma Lijun , Ji Shulin , Yang Deren 
Published: March 2024

Abstract
Silver nanowires synthesized by the most commonly used polyol method are typically accompanied by nanoparticles and nanorods, which have a negative impact on the performance of silver nanowire-based devices. Herein, we report a reproducible and easy method for preparing silver nanowires with yields exceeding 70% by optimizing the heterogeneous nucleation of silver from silver chloride precursors and regulating the reduction in ethylene glycol. The yield of silver nanowires depended on the morphology and concentration of silver chloride and the decomposition time of ethylene glycol. The Raman spectra were used to study the effect of the decomposition time of ethylene glycol on the concentration of acetaldehyde in solution, which influenced the reduction rate of silver ions. Then, the reaction time of silver nanowires was further reduced from 24 min to 10 min by increasing the reaction temperature from 160 °C to 170 °C. On the basis, the silver nanowire based capacitive screen with a good capacitive response and anti-aging performance was further fabricated. This method provides a new way for the macro preparation of silver nanowires with high yields.
Effects of electron-to-ion mass ratio in driving magnetic oscillations of magnetohydrodynamic plasmas and self-organized criticality
Authors: Acharya S P , Shaw P K , Jha A K , Janaki M S , Iyengar A N S 
Published: March 2024

Abstract
Evolutions of nonlinear magnetic fields have been shown to be governed by a set of coupled nonlinear equations of second order in magnetohydrodynamic (MHD) plasmas by Lee and Parks [Geophys. Res. Lett.
19, 637–640 (1992)]. We have considered the same set of coupled nonlinear equations for further analysis in this work by neglecting the presence of external forcing term in it. Different modes of oscillations of magnetic field have been found to exist in special limiting cases of this set of undriven second order coupled nonlinear equations having frequencies that are multiples of lower hybrid frequency. Numerical solutions of these coupled equations have been analysed revealing a quasi-periodic route to chaotic oscillations of the nonlinear magnetic fields as electron-to-ion mass ratio signifying presence of linear coupling effects is increased. Some signatures of the phenomenon of self-organized criticality (SOC) in typical quasi-periodic oscillations of magnetic field have also been noticed using Fourier analysis. The presence of long range correlations has been witnessed in quasi-periodic oscillations whereas both long range correlations and anticorrelations are found in chaotic oscillations using rescaled range analysis. Concluding remarks are provided in addition to various results and discussions.
Neighborhood degree sum-based molecular indices and their comparative analysis of some silicon carbide networks
Authors: Das Shibsankar , Kumar Virendra 
Published: March 2024

Abstract
Topological indices of a molecular graph are numeric quantities that characterize its numerous physico-chemical properties, chemical reactivities and biological activities. The neighborhood M-polynomial is productive for discovering neighborhood degree sum-based topological indices. This article deals with computing the neighborhood M-polynomial of silicon carbide networks Si
2
C
3-I[p, q], Si
2
C
3-II[p, q] and Si
2
C
3-III[p, q], and hence examining some standard neighborhood degree sum-based topological indices for the aforementioned networks. The obtained results are analyzed graphically. Moreover, a comparative study of the outcomes with some well-established degree-based topological indices of the silicon carbide networks is executed.
Advanced composite material for high-performance supercapacitors: integrating graphene oxide and barium chromate
Authors: Saleemi Awais Siddique , Abdullah Ali , Batool Kiran , Alotaibi Nouf H , Mohammad Saikh , Saeed Muhammad 
Published: March 2024

Abstract
Graphene oxide-based Barium chromate (BaCr2O4@GO) composites were successfully synthesized through sonication assisted by a hydrothermal process designed for supercapacitor applications. X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and morphological analyses were employed to characterize the nanostructured composites. The XRD and FTIR results reveal that the GO nanoparticles are arranged in a honeycomb-like configuration. Moreover, the TEM images reveal the presence of cauliflower-like structures in the morphology of the composites, which is attributed to the effective intercalation of GO during the thermal reduction process. The electrochemical properties of the nanocomposite were compared to those reported in previous studies on metal chromite materials aimed at enhancing supercapacity applications. The analysis of Galvanostatic Charge–Discharge (GCD) data indicates a significant increase in power density values from 292 W kg−1 to 495.5 W kg−1 for the Nanocomposites. The ability to achieve a balance between enhanced power density and efficient ion transport positions the -nanocomposites as a valuable candidate for advancing the performance of supercapacitors.
Influence of highly optimized charge carrier mobility and diverse physical features toward efficient organic solar cells
Authors: Gogoi Dipankar , Das T D 
Published: March 2024

Abstract
Organic solar cells (OSCs) exhibit potential in low-emissive photovoltaic (PV) technology by enhancing excitonic absorption, higher trap-assist recombination, lower excitons diffusion length (Ln,p), and carrier lifetime (τ
n,p). The main challenge remains the asymmetric carrier mobility (μ
n,p) of the organic absorbing layer (OAL) and various physical factors affecting efficiency (η). This effort has been explored through the attributes of different fullerene derivatives based on binary blends of OAL thickness that suggest new physical insights into the roles of several contributions in the PV performances under intense light illumination. The relationship between optimum mobility ratio (β) and lower trap-state density (Nt) of OAL in OSC structures for inclusive η has been collectively investigated. With a very thin OAL and pioneering transparent hole transport layers (HTLs) can significantly reduce recombination loss and enhance transparency, focusing on near-infrared band absorption and thin hetero-interface design for η and stability. The improved thin OALs, tunable absorption bands, and carrier selectivity address efficiency–transparency trade-offs and reproducibility concerns. The outcome revealed a stable η of 6.27% with a 250 nm thinnest OAL at a temperature of 300 K, which may be interpreted as a coupled framework for effective optimization strategies to accomplish balance between photogeneration and charge carrier recombination. Thus, the observed hypothetically analyzed results have verified the further optimization of OAL thickness for fabrication perspectives with a typical interpretation of ohmic contact.
A comparative study on the acceleration techniques for solving finite difference discretization poisson’s equation in the PIC/MCC Method
Authors: Li Yifei , Wang Weizong , Su Xian , Zhang Guangchuan , Tang Haibin 
Published: March 2024

Abstract
A wide variety of plasma phenomena have been investigated during the past decades using the particle-in-cell/Monte Carlo collisions (PIC/MCC) method. As an important component of the PIC/MCC method, solving Poisson’s equation is crucial for the accuracy and efficiency of calculations. Different acceleration techniques for solving finite difference discretization Poisson’s equation are investigated and compared, including direct method, iterative method, multigrid (MG) method, parallel computing and inherited initial value. The charge density distribution with a known analytical solution is used to validate the algorithm and code. The optimal relaxation factor for the successive over-relaxation (SOR) method in 2D Poisson’s equation with unequal grid node numbers in different dimensions is derived, which is only related to the dimension with the largest grid number. Although there will be a ‘more optimal’ relaxation factor deviated from in some simulation cases, selecting the optimal relaxation factor derived always leads to a not slow solving speed. However, when SOR is used in MG for smoothing, the optimal relaxation factor will shift to 0.5–1.2 from the theoretical optimal value derived with the increase of MG levels. By comparing the convergence order under different relaxation factors and MG levels, the suitable MG level is proposed as log2[min(N

x
, N

y
)]−2. Combining the optimal SOR relaxation factor, MG, parallel computing and inherited initial values, the computational cost may decrease by 5 orders of magnitude than that by the simple Gaussian elimination (GE). Based on the optimal acceleration techniques mentioned above, a benchmark simulation case electron cyclotron drift instability (ECDI) in magnetized plasmas was run to further validate the developed PIC/MCC code. The distributions of electric field in the x-direction, electron density and electron temperature are all consistent with the literatures. This paper provides a reference for the acceleration strategy selection for solving Poisson’s equation quickly in plasma simulations.
Surface doping manipulation of the insulating ground states in Ta2Pd3Te5 and Ta2Ni3Te5
Authors: Jiang 江 Bei 北 , Yao 姚 Jingyu 静宇 , Yan 闫 Dayu 大禹 , Guo 郭 Zhaopeng 照芃 , Qu 屈 Gexing 歌星 , Deng 邓 Xiutong 修同 , Huang 黄 Yaobo 耀波 , Ding 丁 Hong 洪 , Shi 石 Youguo 友国 , Wang 王 Zhijun 志俊 , Qian 钱 Tian 天 
Published: March 2024

Abstract
Manipulating emergent quantum phenomena is a key issue for understanding the underlying physics and contributing to possible applications. Here we study the evolution of insulating ground states of Ta2Pd3Te5 and Ta2Ni3Te5 under in-situ surface potassium deposition via angle-resolved photoemission spectroscopy. Our results confirm the excitonic insulator character of Ta2Pd3Te5. Upon surface doping, the size of its global gap decreases obviously. After a deposition time of more than 7 min, the potassium atoms induce a metal–insulator phase transition and make the system recover to a normal state. In contrast, our results show that the isostructural compound Ta2Ni3Te5 is a conventional insulator. The size of its global gap decreases upon surface doping, but persists positive throughout the doping process. Our results not only confirm the excitonic origin of the band gap in Ta2Pd3Te5, but also offer an effective method for designing functional quantum devices in the future.
Transfer learning and neural networks in predicting quadrupole deformation*
Authors: Lin 原 Yuan 林 , Li 李 Jia-Xing 佳星 , Zhang 张 Hong-Fei 鸿飞 
Published: March 2024

Abstract
Accurately determining the quadrupole deformation parameters of atomic nuclei is crucial for understanding their structural and dynamic properties. This study introduces an innovative approach that combines transfer learning techniques with neural networks to predict the quadrupole deformation parameters of even-even nuclei. With the application of this innovative technique, the quadrupole deformation parameters of 2331 even-even nuclei are successfully predicted within the nuclear region defined by proton numbers

and neutron numbers

. Additionally, we discuss the impact of nuclear quadrupole deformation parameters on the capture cross-sections in heavy-ion fusion reactions, reconstructing the capture cross-sections for the reactions

and

. This research offers new insights into the application of neural networks in nuclear physics and highlights the potential of merging advanced machine learning techniques with both theoretical and experimental data, particularly in fields where experimental data are limited.
High-frequency fluctuation and EHO-like mode in the H-mode pedestal on the EAST tokamak
Authors: Geng K.N. , Zhang T. , Li G.S. , Ye W.H. , Ye K.X. , Zhong F.B. , Chao Y. , Yang S.Q. , Yu Lin , Zhou Z.Q. , Tang T.F. , Zhang X.X. , Yang Y.J. , Ti A. , Liu J.B. , Yan N. , Li G.Q. , Gao X. ,   the EAST Team
Published: March 2024

Abstract
In the pedestal region of the Experimental Advanced Superconducting Tokamak (EAST) during high confinement mode plasma operations with radio-frequency heating, two distinct fluctuations are observed: high-frequency fluctuations (HFFs) and edge harmonic oscillation-like (EHO-like) modes. The HFFs are characterized by intermittent fluctuations with a broadband frequency range of

1

−

3

MHz

and a poloidal wave number (

k
θ

) greater than

0.9

c

m

−
1

. On the other hand, the EHO-like mode exhibits characteristics similar to magnetohydrodynamics (MHD)-like modes with n = 1−5 and lower poloidal wave numbers (

k

θ

⩽
0.12

c

m

−
1

). During the pedestal establishing phase following the L–H transition, a significant concurrent presence of HFF and EHO-like modes in high-density pedestal regions has been noted. In this phase, the EHO-like mode not only modulates the amplitude of the HFF but also engages in nonlinear interactions. The occurrence of EHO-like mode and HFF is associated with particle transport toward the divertor, though it is notably less than that caused by edge coherent modes. During the inter-edge localized mode (ELM) period, a significant decrease in the

D
α

baseline is observed whenever the low frequency fluctuation (LFF) weakens and the HFF grows, prior to each large ELM. One possible explanation is that the rapid increase of

E
×
B

shear stabilizes the LFF and destabilizes the HFF, which lowers the pedestal transport and enables the further growth of the pedestal until the onset of the ELM.
Vicarious calibration of GEDI biomass with Landsat age data for understanding secondary forest carbon dynamics
Authors: Jha Nidhi , Healey Sean P , Yang Zhiqiang , Ståhl Göran , Betts Matthew G 
Published: March 2024

Abstract
The recovery of biomass in secondary forests plays a vital role in global carbon sequestration processes and carbon emission mitigation. However, accurately quantifying the accumulation rate of aboveground biomass density in these forests is challenging owing to limited longitudinal field data. An alternative monitoring strategy is characterizing the mean biomass at a single point in time across stands with a range of known ages. This chronosequence approach can also be used with remotely sensed data by combining biomass measured with platforms such as NASA’s Global Ecosystem Dynamics Investigation (GEDI) mission with forest age strata provided by historic Landsat imagery. However, focusing on the low-biomass conditions common in newly regenerating forests will accentuate commonly observed over-prediction of low biomass values. We propose a vicarious calibration approach that develops a correction for GEDI’s biomass models in young forests, which may be mapped using Landsat time series, using an assumption that the aboveground biomass of newly cleared forests is zero. We tested this approach, which requires no additional local field data, in the U.S. Pacific Northwest, where extensive inventory data from the USDA Forest Service are available. Our results show that the calibration did not significantly improve the fit of predicted biomass as a function of age across 12 ecoregions (one-side t-test; p = 0.20), but it did significantly reduce bias for the youngest age groups with respect to reference data. Calibrated GEDI-based biomass estimates for < 20 year old forests were more accurate than 2006 IPCC defaults in most ecoregions (with respect to authoritative inventory estimates) and may represent a basis for refining carbon storage expectations for secondary forests globally.