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19 pages, 649 KB  
Article
Study on the Gamma-Ray Radiation Properties of High-Redshift Blazars at z > 2.5
by Fan Wu, Li Zhang and Benzhong Dai
Universe 2025, 11(9), 320; https://doi.org/10.3390/universe11090320 - 18 Sep 2025
Viewed by 288
Abstract
The high-redshift blazars are important cosmological probes for exploring the early universe and unraveling the fundamental emission processes and the structure of the active galactic nuclei. The high-energy GeV gamma-ray emissions of 38 high-redshift blazars (z > 2.5) observed by Fermi-LAT were analyzed. [...] Read more.
The high-redshift blazars are important cosmological probes for exploring the early universe and unraveling the fundamental emission processes and the structure of the active galactic nuclei. The high-energy GeV gamma-ray emissions of 38 high-redshift blazars (z > 2.5) observed by Fermi-LAT were analyzed. Along with the Archive multiwavelength data, we employ one-zone leptonic external Compton (EC) models to reproduce the spectral energy distributions (SEDs) of 38 sources. Both the external photons from the molecular torus (MT) and the broad-line region (BLR) are considered. We obtained the best-fitting parameters for describing the characteristics of the jets and accretion disks. The results indicate that high-redshift blazars exhibit higher γ-ray luminosities, energy densities, jet powers, kinetic powers, accretion disk luminosities, black hole (BH) masses, radiation efficiencies, and mass accretion rates compared to low-redshift blazars. For high-redshift blazars, the influence of the accretion rate on jet power appears to weaken, and in most cases, the jet power exceeds the total accretion power. We speculate that for high-redshift blazars, rapid accretion may lead to magnetic field saturation, thereby reducing the effectiveness of the Blandford–Payne (BP) process. Consequently, the Blandford–Znajek (BZ) process is likely to play a more dominant role in powering jets in high-redshift blazars compared to low-redshift blazars. Naturally, we acknowledge that selection effects cannot be fully eliminated. Full article
(This article belongs to the Special Issue Multi-wavelength Properties of Active Galactic Nuclei)
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10 pages, 1102 KB  
Article
Dirac Point in the Charge Compensated Single-Crystal Ru3Sn7
by Xiaoyu Ji, Xuebo Zhou, Shilin Zhu, Fengcai Ma, Gang Li and Wei Wu
Materials 2025, 18(17), 4044; https://doi.org/10.3390/ma18174044 - 29 Aug 2025
Viewed by 510
Abstract
Ru3Sn7 crystallizes in the cubic Ir3Ge7-type structure (space group Im3m), a class of intermetallic compounds. Previous studies focused primarily on its crystal structure, band calculations, and basic transport properties. Here, we report a systematic investigation [...] Read more.
Ru3Sn7 crystallizes in the cubic Ir3Ge7-type structure (space group Im3m), a class of intermetallic compounds. Previous studies focused primarily on its crystal structure, band calculations, and basic transport properties. Here, we report a systematic investigation of high-quality single crystals via electrical resistivity, Hall effect, specific heat, and thermal transport measurements. The T3X7 intermetallic family—with its diverse electronic ground states—provides an ideal platform for exploring such topology–property relationships. Ru3Sn7 exhibits metallic behavior, with consistent Hall effect and Seebeck coefficient data indicating a compensated electron-hole two-band system. Temperature-dependent modulation of electronic states near the Fermi surface alters charge carrier transport, which may imply the presence of a Lifshitz transition in Ru3Sn7. More importantly, magnetic quantum oscillations are observed for the first time, confirming the presence of two Dirac points in its band structure. Full article
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23 pages, 713 KB  
Article
Super-Accreting Active Galactic Nuclei as Neutrino Sources
by Gustavo E. Romero and Pablo Sotomayor
Universe 2025, 11(9), 288; https://doi.org/10.3390/universe11090288 - 25 Aug 2025
Viewed by 2053
Abstract
Active galactic nuclei (AGNs) often exhibit broad-line regions (BLRs), populated by high-velocity clouds in approximately Keplerian orbits around the central supermassive black hole (SMBH) at subparsec scales. During episodes of intense accretion at super-Eddington rates, the accretion disk can launch a powerful, radiation-driven [...] Read more.
Active galactic nuclei (AGNs) often exhibit broad-line regions (BLRs), populated by high-velocity clouds in approximately Keplerian orbits around the central supermassive black hole (SMBH) at subparsec scales. During episodes of intense accretion at super-Eddington rates, the accretion disk can launch a powerful, radiation-driven wind. This wind may overtake the BLR clouds, forming bowshocks around them. Two strong shocks arise: one propagating into the wind, and the other into the cloud. If the shocks are adiabatic, electrons and protons can be efficiently accelerated via a Fermi-type mechanism to relativistic energies. In sufficiently dense winds, the resulting high-energy photons are absorbed and reprocessed within the photosphere, while neutrinos produced in inelastic pp collisions escape. In this paper, we explore the potential of super-accreting AGNs as neutrino sources. We propose a new class of neutrino emitter: an AGN lacking jets and gamma-ray counterparts, but hosting a strong, opaque, disk-driven wind. As a case study, we consider a supermassive black hole with MBH=106M and accretion rates consistent with tidal disruption events (TDEs). We compute the relevant cooling processes for the relativistic particles under such conditions and show that super-Eddington accreting SMBHs can produce detectable neutrino fluxes with only weak electromagnetic counterparts. The neutrino flux may be observable by the next-generation IceCube Observatory (IceCube-Gen2) in nearby galaxies with a high BLR cloud filling factor. For galaxies hosting more massive black holes, detection is also possible with moderate filling factors if the source is sufficiently close, or at larger distances if the filling factor is high. Our model thus provides a new and plausible scenario for high-energy extragalactic neutrino sources, where both the flux and timescale of the emission are determined by the number of clouds orbiting the black hole and the duration of the super-accreting phase. Full article
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19 pages, 2646 KB  
Article
Fundamentals of Metal Contact to p-Type GaN—A New Multilayer Energy-Saving Design
by Konrad Sakowski, Cyprian Sobczak, Pawel Strak and Stanislaw Krukowski
Electronics 2025, 14(16), 3309; https://doi.org/10.3390/electronics14163309 - 20 Aug 2025
Viewed by 793
Abstract
The electrical properties of contacts to p-type nitride semiconductor devices, based on gallium nitride, were simulated by ab initio and drift-diffusion calculations. The electrical properties of the contact are shown to be dominated by the electron-transfer process from the metal to GaN, which [...] Read more.
The electrical properties of contacts to p-type nitride semiconductor devices, based on gallium nitride, were simulated by ab initio and drift-diffusion calculations. The electrical properties of the contact are shown to be dominated by the electron-transfer process from the metal to GaN, which is related to the Fermi-level difference, as determined by both ab initio and model calculations. The results indicate a high potential barrier for holes, leading to the non-Ohmic character of the contact. The electrical nature of the Ni–Au contact formed by annealing in an oxygen atmosphere was elucidated. The influence of doping on the potential profile of p-type GaN was calculated using the drift-diffusion model. The energy-barrier height and width for hole transport were determined. Based on these results, a new type of contact is proposed. The contact is created by employing multiple-layer implantation of deep acceptors. The implementation of such a design promises to attain superior characteristics (resistance) compared with other contacts used in bipolar nitride semiconductor devices. The development of such contacts will remove one of the main obstacles in the development of highly efficient nitride optoelectronic devices, both LEDs and LDs: energy loss and excessive heat production close to the multiple-quantum-well system. Full article
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13 pages, 10650 KB  
Article
Barrier-Free Carrier Injection in 2D WSe2-MoSe2 Heterostructures via Fermi-Level Depinning
by Tian-Jun Dai, Xiang Xiao, Zhong-Yuan Fan, Zi-Yan Zhang, Yi Zhou, Yong-Chi Xu, Jian Sun and Xue-Fei Liu
Nanomaterials 2025, 15(13), 1035; https://doi.org/10.3390/nano15131035 - 3 Jul 2025
Viewed by 625
Abstract
Fermi-level pinning (FLP) at metal–semiconductor interfaces remains a key obstacle to achieving low-resistance contacts in two-dimensional (2D) transition metal dichalcogenide (TMDC)-based heterostructures. Here, we present a first-principles study of Schottky barrier formation in WSe2-MoSe2 van der Waals heterostructures interfaced with [...] Read more.
Fermi-level pinning (FLP) at metal–semiconductor interfaces remains a key obstacle to achieving low-resistance contacts in two-dimensional (2D) transition metal dichalcogenide (TMDC)-based heterostructures. Here, we present a first-principles study of Schottky barrier formation in WSe2-MoSe2 van der Waals heterostructures interfaced with four representative metals (Ag, Al, Au, and Pt). It was found that all metal–WSe2/MoSe2 direct contacts induce pronounced metal-induced gap states (MIGSs), leading to significant FLP inside the WSe2/MoSe2 band gaps and elevated Schottky barrier heights (SBHs) greater than 0.31 eV. By introducing a 2D metal-doped metallic (mWSe/mMoSe) layer between WSe2/MoSe2 and the metal electrodes, the MIGSs can be effectively suppressed, resulting in nearly negligible SBHs for both electrons and holes, with even an SBH of 0 eV observed in the Ag-AgMoSe-MoSe2 contact, thereby enabling quasi-Ohmic contact behavior. Our results offer a universal and practical strategy to mitigate FLP and achieve high-performance TMDC-based electronic devices with ultralow contact resistance. Full article
(This article belongs to the Section Nanoelectronics, Nanosensors and Devices)
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16 pages, 3758 KB  
Article
In-Plane Gradient Magnetic Field-Induced Topological Defects in Rotating Spin-1 Bose–Einstein Condensates with SU(3) Spin-Orbit Coupling
by Hui Yang, Peng-Yu Li and Bo Yu
Entropy 2025, 27(5), 508; https://doi.org/10.3390/e27050508 - 9 May 2025
Viewed by 771
Abstract
We study the topological defects and spin structures of rotating SU(3) spin–orbit-coupled spin F=1 Bose–Einstein condensates (BECs) in an in-plane quadrupole field with ferromagnetic spin interaction, and the BECs is confined by a harmonic trap. Without rotation, as the quadrupole field [...] Read more.
We study the topological defects and spin structures of rotating SU(3) spin–orbit-coupled spin F=1 Bose–Einstein condensates (BECs) in an in-plane quadrupole field with ferromagnetic spin interaction, and the BECs is confined by a harmonic trap. Without rotation, as the quadrupole field strength is increased, the spin F=1 BECs with SU(3) spin–orbit coupling (SOC) evolves from the initial Thomas–Fermi phase into the stripe phase; then, it enters a vortex–antivortex cluster state and eventually a polar-core vortex state. In the absence of rotation with the given quadrupole field, the enhancing SU(3) SOC strength can cause a phase transition from a central Mermin–Ho vortex to a vortex–antivortex cluster, subsequently converting to a bending vortex–antivortex chain. In addition, when considering rotation, it is found that this system generates the following five typical quantum phases: a three-vortex-chain cluster structure with mutual angles of approximately 2π3, a tree-fork-like vortex chain cluster, a rotationally symmetric vortex necklace, a diagonal vortex chain cluster, and a density hole vortex cluster. Particularly, the system exhibits unusual topological structures and spin textures, such as a bending half-skyrmion–half-antiskyrmion (meron–antimeron) chain, three half-skyrmion (meron) chains with mutual angles of an approximately 2π3, slightly curved diagonal half-skyrmion (meron) cluster lattice, a skyrmion–half-skyrmion (skyrmion-meron) necklace, and a tree-fork-like half-skyrmion (meron) chain cluster lattice. Full article
(This article belongs to the Section Statistical Physics)
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13 pages, 5617 KB  
Article
Oxygen Vacancy in Magnéli Phases and Its Effect on Thermoelectric Performances
by Zhou Guan, Chuangshi Feng, Hongquan Song, Lingxu Yang, Xin Wang, Huijun Liu, Jiawei Zhang, Fanqian Wei, Xin Yuan, Hengyong Yang, Yu Tang and Fuxiang Zhang
Nanomaterials 2025, 15(9), 684; https://doi.org/10.3390/nano15090684 - 30 Apr 2025
Cited by 1 | Viewed by 706
Abstract
Magnéli phases exhibit significant potential for applications in electronic materials in energy conversion due to their high electrical conductivity and excellent thermal stability. In this study, single-phase TinO2n−1 (n = 4, 5, 6) bulk materials were successfully prepared by [...] Read more.
Magnéli phases exhibit significant potential for applications in electronic materials in energy conversion due to their high electrical conductivity and excellent thermal stability. In this study, single-phase TinO2n−1 (n = 4, 5, 6) bulk materials were successfully prepared by a combination of the carbothermal reduction of nano-sized rutile TiO2 and hot-press sintering methods. The relationships between the phase evolution, microstructural features, and thermoelectric performance were investigated systematically. Synchrotron X-ray diffraction (SXRD) and scanning electron microscopy (SEM) analyses revealed that the Ti4O7 and Ti5O9 materials had single-phase structures with high densities (relative density > 97%) and no obvious grain boundary holes or microcracks. We tested the thermoelectric properties of the Magnéli phases in the temperature range of 300–1100 K. The Magnéli phases exhibited a significant temperature dependence, with peak zT values of 0.17, 0.18, and 0.14 for Ti4O7, Ti5O9, and Ti6O11, respectively, at 1100 K. This variation in thermoelectric performance was mainly attributed to the synergistic effect of the oxygen vacancy concentration and the shear surface density on the carrier concentration and lattice thermal conductivity. Furthermore, the Fermi energy levels and electronic thermal conductivity of the Magnéli phases were calculated using the single parabolic band (SPB) model. Full article
(This article belongs to the Special Issue Novel Nanostructures for Thermoelectric Applications)
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31 pages, 10573 KB  
Article
Assessing Cu3BiS3 for Thin-Film Photovoltaics: A Systematic DFT Study Comparing LCAO and PAW Across Multiple Functionals
by Carlos O. Amorim, Sivabalan M. Sivasankar and António F. da Cunha
Materials 2025, 18(6), 1213; https://doi.org/10.3390/ma18061213 - 8 Mar 2025
Viewed by 1613
Abstract
Cu3BiS3 (CBS) has emerged as a promising earth-abundant absorber for thin-film photovoltaics, offering a sustainable alternative to conventional technologies. However, ab initio studies on its optoelectronic properties remain scarce and often yield contradictory results. This study systematically examines the influence [...] Read more.
Cu3BiS3 (CBS) has emerged as a promising earth-abundant absorber for thin-film photovoltaics, offering a sustainable alternative to conventional technologies. However, ab initio studies on its optoelectronic properties remain scarce and often yield contradictory results. This study systematically examines the influence of two density functional theory (DFT) methodologies, linear combination of atomic orbitals (LCAO) and projector augmented wave (PAW), on the structural and electronic properties of CBS, aiming to establish a reliable computational framework for future research. With this in mind, we also assessed the impact of a wide range of exchange-correlation (XC) functionals within both methods, including 6 from the local density approximation (LDA) family (HL, PW, PZ, RPA, Wigner, XA), 10 from the generalized gradient approximation (GGA) family (BLYP, BP86, BPW91, GAM, KT2, PBE, PBEsol, PW91, RPBE, XLYP), 2 meta-GGA functionals (SCAN, R2SCAN), and the hybrid HSE06 functional. Both LCAO and PAW consistently predict an indirect bandgap for CBS across all XC functionals, aligning with most previous DFT studies but contradicting experimental reports of a direct transition. The LDA and meta-GGA functionals systematically underestimated the CBS bandgap (<1 eV), with further reductions upon structural relaxation. GGA functionals performed better, with BLYP and XLYP yielding the most experimentally consistent results. The hybrid HSE06 functional substantially overestimated the bandgap (1.9 eV), with minimal changes after relaxation. The calculated hole and electron effective masses reveal strong anisotropy along the X, Y, and Z crystallographic directions. Additionally, CBS exhibits an intrinsic p-type nature, as the Fermi level consistently lies closer to the valence band maximum across all methods and functionals. However, the PAW method generally predicted more accurate lattice parameters than LCAO; the best agreement with experimental values was achieved using the PW91 (1.2% deviation) and HSE06 (0.9% deviation) functionals within LCAO. Based on these findings, we recommend the PW91 functional with LCAO for structural optimizations in large supercell studies of CBS dopants and/or defects and BLYP/XLYP for electronic properties. Full article
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19 pages, 2832 KB  
Review
Sixteen Years of Gamma-Ray Discoveries and AGN Observations with Fermi-LAT
by Fausto Casaburo, Stefano Ciprini, Dario Gasparrini and Federica Giacchino
Particles 2025, 8(1), 17; https://doi.org/10.3390/particles8010017 - 12 Feb 2025
Viewed by 2094
Abstract
In June 2024, the Fermi Gamma-Ray Space Telescope (FGST) celebrated its 16th year of operations. The Fermi Large Area Telescope (Fermi-LAT) is the main instrument onboard the FGST satellite and is designed to be sensitive to γ-rays in the energy range from [...] Read more.
In June 2024, the Fermi Gamma-Ray Space Telescope (FGST) celebrated its 16th year of operations. The Fermi Large Area Telescope (Fermi-LAT) is the main instrument onboard the FGST satellite and is designed to be sensitive to γ-rays in the energy range from about 20MeV up to the TeV regime. From its launch, the Fermi-LAT has collected more than 4.53billion photon events, providing crucial information to improve our understanding of particle acceleration and γ-ray production phenomena in astrophysical sources. The most abundant in the last 4FGL-data release 4 (4FGL-DR4), most powerful and persistent γ-ray emitters in the sky are the Active Galactic Nuclei (AGNs). These sources are extremely luminous galaxy cores powered by a super massive black hole (SMBH) with a mass ranging from millions to billions of times the mass of the Sun. The ASI-SSDC, a facility of the Agenzia Spaziale Italiana (ASI), plays a pivotal role in supporting Fermi-LAT by providing the essential infrastructure for the storage, processing, and analysis of the vast amounts of data generated by the mission. As a key asset to various space missions, ASI-SSDC contributes significantly to advancing research in high-energy astrophysics and γ-ray observations. Full article
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10 pages, 958 KB  
Article
A Unified Semiconductor-Device-Physics-Based Ballistic Model for the Threshold Voltage of Modern Multiple-Gate Metal-Oxide-Semiconductor Field-Effect-Transistors
by Te-Kuang Chiang
Electron. Mater. 2024, 5(4), 321-330; https://doi.org/10.3390/electronicmat5040020 - 13 Dec 2024
Cited by 1 | Viewed by 2039
Abstract
Based on the minimum conduction band edge caused by the minimum channel potential resulting from the quasi-3D scaling theory and the 3D density of state (DOS) accompanied by the Fermi–Dirac distribution function on the source and drain sides, a unified semiconductor-device-physics-based ballistic model [...] Read more.
Based on the minimum conduction band edge caused by the minimum channel potential resulting from the quasi-3D scaling theory and the 3D density of state (DOS) accompanied by the Fermi–Dirac distribution function on the source and drain sides, a unified semiconductor-device-physics-based ballistic model is developed for the threshold voltage of modern multiple-gate (MG) transistors, including FinFET, Ω-gate MOSFET, and nanosheet (NS) MOSFET. It is shown that the thin silicon, thin gate oxide, and high work function will alleviate ballistic effects and resist threshold voltage degradation. In addition, as the device dimension is further reduced to give rise to the 2D/1D DOS, the lowest conduction band edge is increased to resist threshold voltage degradation. The nanosheet MOSFET exhibits the largest threshold voltage among the three transistors due to the smallest minimum conduction band edge caused by the quasi-3D minimum channel potential. When the n-type MOSFET (N-FET) is compared to the P-type MOSFET (P-FET), the P-FET shows more threshold voltage because the hole has a more effective mass than the electron. Full article
(This article belongs to the Special Issue Metal Oxide Semiconductors for Electronic Applications)
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27 pages, 539 KB  
Article
Modification of Premises for the Black Hole Information Paradox Caused by Topological Constraints in the Event Horizon Vicinity
by Janusz Edward Jacak
Entropy 2024, 26(12), 1035; https://doi.org/10.3390/e26121035 - 29 Nov 2024
Cited by 1 | Viewed by 1542
Abstract
We demonstrate that at the rim of the photon sphere of a black hole, the quantum statistics transition takes place in any multi-particle system of indistinguishable particles, which passes through this rim to the inside. The related local departure from Pauli exclusion principle [...] Read more.
We demonstrate that at the rim of the photon sphere of a black hole, the quantum statistics transition takes place in any multi-particle system of indistinguishable particles, which passes through this rim to the inside. The related local departure from Pauli exclusion principle restriction causes a decay of the internal structure of collective fermionic systems, including the collapse of Fermi spheres in compressed matter. The Fermi sphere decay is associated with the emission of electromagnetic radiation, taking away the energy and entropy of the falling matter without unitarity violation. The spectrum and timing of the related e-m radiation agree with some observed short giant gamma-ray bursts and X-ray components of the luminosity of quasars and of short transients powered by black holes. The release of energy and entropy when passing the photon sphere rim of a black hole significantly modifies the premises of the information paradox at the falling of matter into a black hole. Full article
(This article belongs to the Special Issue The Black Hole Information Problem)
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30 pages, 11511 KB  
Article
Sources and Radiations of the Fermi Bubbles
by Vladimir A. Dogiel and Chung-Ming Ko
Universe 2024, 10(11), 424; https://doi.org/10.3390/universe10110424 - 12 Nov 2024
Cited by 1 | Viewed by 1678
Abstract
Two enigmatic gamma-ray features in the galactic central region, known as Fermi Bubbles (FBs), were found from Fermi-LAT data. An energy release, (e.g., by tidal disruption events in the Galactic Center, GC), generates a cavity with a shock that expands into the local [...] Read more.
Two enigmatic gamma-ray features in the galactic central region, known as Fermi Bubbles (FBs), were found from Fermi-LAT data. An energy release, (e.g., by tidal disruption events in the Galactic Center, GC), generates a cavity with a shock that expands into the local ambient medium of the galactic halo. A decade or so ago, a phenomenological model of the FBs was suggested as a result of routine star disruptions by the supermassive black hole in the GC which might provide enough energy for large-scale structures, like the FBs. In 2020, analytical and numerical models of the FBs as a process of routine tidal disruption of stars near the GC were developed; these disruption events can provide enough cumulative energy to form and maintain large-scale structures like the FBs. The disruption events are expected to be 104105yr1, providing an average power of energy release from the GC into the halo of E˙3×1041 erg s1, which is needed to support the FBs. Analysis of the evolution of superbubbles in exponentially stratified disks concluded that the FB envelope would be destroyed by the Rayleigh–Taylor (RT) instabilities at late stages. The shell is composed of swept-up gas of the bubble, whose thickness is much thinner in comparison to the size of the envelope. We assume that hydrodynamic turbulence is excited in the FB envelope by the RT instability. In this case, the universal energy spectrum of turbulence may be developed in the inertial range of wavenumbers of fluctuations (the Kolmogorov–Obukhov spectrum). From our model we suppose the power of the FBs is transformed partly into the energy of hydrodynamic turbulence in the envelope. If so, hydrodynamic turbulence may generate MHD fluctuations, which accelerate cosmic rays there and generate gamma-ray and radio emission from the FBs. We hope that this model may interpret the observed nonthermal emission from the bubbles. Full article
(This article belongs to the Special Issue Studying Astrophysics with High-Energy Cosmic Particles)
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8 pages, 2626 KB  
Article
Improvement of the Stability of Quantum-Dot Light Emitting Diodes Using Inorganic HfOx Hole Transport Layer
by Jung Min Yun, Min Ho Park, Yu Bin Kim, Min Jung Choi, Seunghwan Kim, Yeonjin Yi, Soohyung Park and Seong Jun Kang
Materials 2024, 17(19), 4739; https://doi.org/10.3390/ma17194739 - 27 Sep 2024
Cited by 4 | Viewed by 2023
Abstract
One of the major challenges in QLED research is improving the stability of the devices. In this study, we fabricated all inorganic quantum-dot light emitting diodes (QLEDs) using hafnium oxide (HfOx) as the hole transport layer (HTL), a material commonly used [...] Read more.
One of the major challenges in QLED research is improving the stability of the devices. In this study, we fabricated all inorganic quantum-dot light emitting diodes (QLEDs) using hafnium oxide (HfOx) as the hole transport layer (HTL), a material commonly used for insulator. Oxygen vacancies in HfOx create defect states below the Fermi level, providing a pathway for hole injection. The concentration of these oxygen vacancies can be controlled by the annealing temperature. We optimized the all-inorganic QLEDs with HfOx as the HTL by changing the annealing temperature. The optimized QLEDs with HfOx as the HTL showed a maximum luminance and current efficiency of 66,258 cd/m2 and 9.7 cd/A, respectively. The fabricated all-inorganic QLEDs exhibited remarkable stability, particularly when compared to devices using organic materials for the HTL. Under extended storage in ambient conditions, the all-inorganic device demonstrated a significantly enhanced operating lifetime (T50) of 5.5 h, which is 11 times longer than that of QLEDs using an organic HTL. These results indicate that the all-inorganic QLEDs structure, with ITO/MoO3/HfOx/QDs/ZnMgO/Al, exhibits superior stability compared to organic-inorganic hybrid QLEDs. Full article
(This article belongs to the Special Issue Feature Papers in Materials Physics (2nd Edition))
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16 pages, 8762 KB  
Article
Roles of Impurity Levels in 3d Transition Metal-Doped Two-Dimensional Ga2O3
by Hui Zeng, Chao Ma, Xiaowu Li, Xi Fu, Haixia Gao and Meng Wu
Materials 2024, 17(18), 4582; https://doi.org/10.3390/ma17184582 - 18 Sep 2024
Cited by 3 | Viewed by 1139
Abstract
Doping engineering is crucial for both fundamental science and emerging applications. While transition metal (TM) dopants exhibit considerable advantages in the tuning of magnetism and conductivity in bulk Ga2O3, investigations on TM-doped two-dimensional (2D) Ga2O3 are [...] Read more.
Doping engineering is crucial for both fundamental science and emerging applications. While transition metal (TM) dopants exhibit considerable advantages in the tuning of magnetism and conductivity in bulk Ga2O3, investigations on TM-doped two-dimensional (2D) Ga2O3 are scarce, both theoretically and experimentally. In this study, the detailed variations in impurity levels within 3d TM-doped 2D Ga2O3 systems have been explored via first-principles calculations using the generalized gradient approximation (GGA) +U method. Our results show that the Co impurity tends to incorporate on the tetrahedral GaII site, while the other dopants favor square pyramidal GaI sites in 2D Ga2O3. Moreover, Sc3+, Ti4+, V4+, Cr3+, Mn3+, Fe3+, Co3+, Ni3+, Cu2+, and Zn2+ are the energetically favorable charge states. Importantly, a transition from n-type to p-type conductivity occurs at the threshold Cu element as determined by the defect formation energies and partial density of states (PDOS), which can be ascribed to the shift from electron doping to hole doping with respect to the increase in the atomic number in the 3d TM group. Moreover, the spin configurations in the presence of the square pyramidal and tetrahedral coordinated crystal field effects are investigated in detail, and a transition from high-spin to low-spin arrangement is observed. As the atomic number of the 3d TM dopant increases, the percentage contribution of O ions to the total magnetic moment significantly increases due to the electronegativity effect. Additionally, the formed 3d bands for most TM dopants are located near the Fermi level, which can be of significant benefit to the transformation of the absorbing region from ultraviolet to visible/infrared light. Our results provide theoretical guidance for designing 2D Ga2O3 towards optoelectronic and spintronic applications. Full article
(This article belongs to the Special Issue Recent Progress on Thin 2D Materials)
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14 pages, 3239 KB  
Article
First-Principles Approach to Finite Element Simulation of Flexible Photovoltaics
by Francis Ako Marley, Joseph Asare, Daniel Sekyi-Arthur, Tino Lukas, Augustine Nana Sekyi Appiah, Dennis Charway, Benjamin Agyei-Tuffour, Richard Boadi, Patryk Janasik, Samuel Yeboah, G. Gebreyesus, George Nkrumah-Buandoh, Marcin Adamiak and Henry James Snaith
Energies 2024, 17(16), 4064; https://doi.org/10.3390/en17164064 - 16 Aug 2024
Viewed by 2012
Abstract
This study explores the potential of copper-doped nickel oxide (Cu:NiO) as a hole transport layer (HTL) in flexible photovoltaic (PV) devices using a combined first-principles and finite element analysis approach. Density functional theory (DFT) calculations reveal that Cu doping introduces additional states in [...] Read more.
This study explores the potential of copper-doped nickel oxide (Cu:NiO) as a hole transport layer (HTL) in flexible photovoltaic (PV) devices using a combined first-principles and finite element analysis approach. Density functional theory (DFT) calculations reveal that Cu doping introduces additional states in the valence band of NiO, leading to enhanced charge transport. Notably, Cu:NiO exhibits a direct band gap (reduced from 3.04 eV in NiO to 1.65 eV in the stable supercell structure), facilitating the efficient hole transfer from the active layer. Furthermore, the Fermi level shifts towards the valence band in Cu:NiO, promoting hole mobility. This translates to an improved photovoltaic performance, with Cu:NiO-based HTLs achieving ~18% and ~9% power conversion efficiencies (PCEs) in perovskite and poly 3-hexylthiophene: 1-3-methoxycarbonyl propyl-1-phenyl 6,6 C 61 butyric acid methyl ester (P3HT:PCBM) polymer solar cells, respectively. Finally, a finite element analysis demonstrates the potential of these composite HTLs with Poly 3,4-ethylene dioxythiophene)—polystyrene sulfonate (PEDOT:PSS) in flexible electronics design and the optimization of printing processes. Overall, this work highlights Cu:NiO as a promising candidate for high-performance and flexible organic–inorganic photovoltaic cells. Full article
(This article belongs to the Special Issue Photovoltaic Solar Cells and Systems: Fundamentals and Applications)
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