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Piezo-phototronic effect enhanced polarization-sensitive photodetectors based on cation-mixed organica??inorganic perovskite nanowires
摘要： Piezo-phototronic effect has been extensively investigated for the third generation semiconductor nanowires. Here, we present a demonstration that piezo-phototronic effect can even be applied to tune polarization-sensitive photodetectors based on cation-mixed organic–inorganic perovskite nanowires. A big anisotropic photoluminescence (PL) with linearly polarized light-excitation was found due to a strong spontaneous piezoelectric polarization besides the anisotropic crystal structure and morphology. The piezo-phototronic effect was utilized to tune the PL intensity, and an improved anisotropic PL ratio from 9.36 to 10.21 for linearly polarized light-excitation was obtained thanks to the modulation by piezo-potential. And a circularly polarization-sensitive PL characterized with circular dichroism ratio was also discovered, which was found to be modulated from 0.085 to 0.555 (with a 5.5-fold improvement) within the range of applied strain. The circular dichroism was resulted from the joint effects of the modulated Rashba spin–orbit coupling and the asymmetric carriers separation and recombination for right- and left-handed helicity due to the presence of effective piezo-potential. These findings not only reveal the promising optoelectronic applications of piezo-phototronic effect in perovskite-based polarization-sensitive photodetectors, but also illuminate fundamental understandings of their polarization properties of perovskite nanowires.
关键词： polarization-sensitive photodetectors,perovskite nanowires,Rashba spin–orbit coupling,Piezo-phototronic effect,photoluminescence
更新于2025-09-23 15:21:01
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Osmium sensitizer with enhanced spin-orbit coupling for panchromatic dye-sensitized solar cells
摘要： Low-lying triplet metal-to-ligand charge transfer (3MLCT) transitions of osmium complexes induced by spin-orbit coupling (SOC) is promising to extend photocurrent response when applied to dye-sensitized solar cells. In this study, we present a newly designed osmium complex (coded CYC-33O), incorporating a 2-thiohexyl-3,4-ethylenedioxythiophene functionalized bipyridyl ancillary ligand to red-shift the absorption and enhance the absorbance of both singlet and triplet MLCT transitions. Time-dependent density functional theory (TDDFT) calculations clearly signify the reinforced 1MLCT and 3MLCT transitions of CYC-33O mainly originate from osmium to 4,4',4"-tricarboxy-2,2':6',2"-terpyridine anchoring ligand, advantaging the heterogeneous electron transfer between CYC-33O and TiO2. The device sensitized with CYC-33O exhibits the panchromatic conversion beyond 1000 nm, yielding the photocurrent density of 19.38 mA cm–2 which is much higher than those of the cells based on the ruthenium analogue (CYC-33R) and model osmium complex (Os-3) sensitizers.
关键词： dye-sensitized solar cell,triplet metal-to-ligand charge transfer (3MLCT),ruthenium complex,spin-orbit coupling (SOC),osmium complex,time-dependent density functional theory (TDDFT)
更新于2025-09-23 15:21:01
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Photophysical Properties of Nitrated and Halogenated Phosphorus Tritolylcorrole Complexes: Insights from Theory
摘要： The photophysical properties of a series of nitrated and halogenated phosphorus tritolylcorrole complexes were studied in dichloromethane solvent by using the density functional theory. Particular emphasis was given to the absorption spectra, the energy gap between the excited singlet and triplet states, and the magnitude of the spin-orbit couplings for a series of possible intersystem crossing channels between those excited states. The proposed study provides a better description of the photophysical properties of these systems while giving insights into their possible use as photosensitizers in photodynamic therapy.
关键词： photodynamic therapy,phosphorus tritolylcorrole,heavy atom effect,density functional theory,spin-orbit coupling
更新于2025-09-23 15:21:01
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films
摘要： We report proximity effects of spin-orbit coupling in EuO1?x ?lms capped with a Pt overlayer. Transport measurements suggest that current ?ows along a conducting channel at the interface between the Pt and EuO. The temperature dependence of the resistivity picks up the critical behaviors of EuO, i.e., the metal-to-insulator transition. We also ?nd an unusual enhancement of the magnetic anisotropy in this structure from its bulk value, which results from strong spin-orbit coupling across the Pt/EuO1?x interface.
关键词： magnetic anisotropy,Pt/EuO interface,spin-orbit coupling,transport properties
更新于2025-09-23 15:21:01
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Estimation of the Rashba Strength from Second Harmonic Generation in 2D and 3D Hybrid Organic-Inorganic Perovskites
摘要： The Rashba e?ect (RE), caused by concurrent spin-orbit coupling and structural inversion asymmetry (SIA), has been invoked to explain outstanding optoelectronic properties of hybrid organic inorganic perovskites (HOIPs). The SIA in HOIPs also manifests itself in second harmonic generation (SHG). Here we establish a quantitative relation between the RE strength and the low-frequency SHG value in 2D and 3D HOIPs using a newly developed e?ective-mass model. The calculated SHG, which exhibits one- and two-photon resonances between the valence and conduction bands, approaches a ?nite value at low frequencies. Using the measured SHG values in literature, the estimated RE strength is 10?3 eV?A for 3D CH3NH3PbI3 and 4 × 10?2 eV?A for 2D (C4H9NH3)2PbI4. Our results facilitate a simple and reliable determination of the RE strength of 2D and 3D HOIPs and help quantify the impact of RE on various properties in HOIPs.
关键词： second harmonic generation,Rashba effect,hybrid organic-inorganic perovskites,structural inversion asymmetry,spin-orbit coupling
更新于2025-09-23 15:21:01
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Heavy Atom Effect of Selenium for Metal-Free Phosphorescent Light-Emitting Diodes
摘要： Room-temperature phosphorescence from metal-free purely organic molecules has recently gained much interest. We devised metal-free organic phosphors by incorporating selenium (Se) to promote spin?orbit coupling by its nonmetal heavy atom effect. The Se-based organic phosphors showed bright phosphorescent emission in organic light-emitting diodes (OLEDs) and photo-excited phosphorescence in an amorphous film state. Large orbital angular momentum change (ΔL) during the electron transition process and heavy atom effect of Se render a PL quantum yield of 0.33 ± 0.01 and a high external quantum efficiency (EQE) of 10.7 ± 0.14% in phosphorescent LEDs. This work demonstrates the rational molecular design of metal-free organic phosphorescent emitters with Se as an alternative novel class of materials to the conventional organometallic phosphors for OLEDs.
关键词： organic light-emitting diodes,spin?orbit coupling,selenium,metal-free organic phosphors,phosphorescent LEDs,room-temperature phosphorescence
更新于2025-09-23 15:19:57
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Theoretical and experimental investigations on the bulk photovoltaic effect in lead-free perovskites MASnI <sub/>3</sub> and FASnI <sub/>3</sub>
摘要： Perovskite solar cells based on the lead free hybrid organic–inorganic CH3NH3SnI3 (MASnI3) and CH4N2SnI3 (FASnI3) perovskites were fabricated, and the photoelectric conversion e?ciency (PCE) was assessed. FASnI3's PCE was higher than MASnI3's e?ciency. To study the di?erent photovoltaic properties, we calculated their structural, electronic, and optical properties using density functional theory via the Perdew–Burke–Ernzerhof and spin–orbit coupling (PBE-SOC) methods. The results show that FASnI3 exhibits an appropriate band gap, substantial stability, marked optical properties, and signi?cant hole and electron conductive behavior compared with MASnI3. The interaction of organic cations (FA+) with the inorganic framework of FASnI3 was stronger than that with MASnI3, so they a?ected the band length and band angle distribution, causing the structure of the FASnI3 and MASnI3 to change. The calculations also demonstrated that energy splitting was evident in FASnI3 due to the spin–orbit coupling e?ect, however, it was moderate in MASnI3, which was caused by the H bond e?ect. This research not only furthers the understanding of these functional materials, but also can assist the development of highly e?cient and stable non-lead perovskite solar cells.
关键词： MASnI3,Perovskite solar cells,spin–orbit coupling,lead-free,density functional theory,photoelectric conversion efficiency,FASnI3
更新于2025-09-23 15:19:57
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Four-wave mixing in spin-orbit coupled Bose-Einstein condensates
摘要： We describe possibilities of spontaneous, degenerate four-wave mixing (FWM) processes in spin-orbit coupled Bose-Einstein condensates. Phase matching conditions (i.e., energy and momentum conservation laws) in such systems allow one to identify four different configurations characterized by involvement of distinct spinor states in which such a process can take place. We derived these conditions from first principles and then illustrated dynamics with direct numerical simulations. We found, among others, the unique configuration, where both probe waves have smaller group velocity than pump wave and proved numerically that it can be observed experimentally under proper choice of the parameters. We also reported the case when two different FWM processes can occur simultaneously. The described resonant interactions of matter waves is expected to play important role in the experiments of BEC with artificial gauge fields. Beams created by FWM processes are important source of correlated particles and can be used the experiments testing quantum properties of atomic ensembles.
关键词： four-wave mixing,Bose-Einstein condensate,Spin-orbit coupling
更新于2025-09-23 15:19:57
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Vortex solitons in Bose–Einstein condensates with spin–orbit coupling and Gaussian optical lattices
摘要： We investigate the generation and stability of three-dimensional (3D) solitons in binary atomic Bose–Einstein condensates with spin–orbit coupling (SOC) and Super-Gaussian optical lattices. We examine the stability of 3D solitons using their norm and energy. The evolution of solitons is made more stable and their resistance to collapse more robust by the introduction of Gaussian lattices. Depending on the relative strength of SOC, the nonlinearity modulation parameter, and the lattice parameters, we observe stable solitons of the semi-vortex and mixed-mode type. In addition, we demonstrate the robustness of solitons in propagation and collisions.
关键词： Spin–orbit coupling,Gaussian lattices,Bose–Einstein condensates,Vortex solitons
更新于2025-09-19 17:15:36
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<i>Ab initio</i> quantum-chemical computations of the absorption cross sections of HgX <sub/>2</sub> and HgXY (X, Y = Cl, Br, and I): molecules of interest in the Earth's atmosphere
摘要： The electronic-structure properties of the low-lying electronic states and the absorption cross sections (σ(E)) of mercury halides HgCl2, HgBr2, HgI2, HgBrCl, HgClI, and HgBrI have been determined within the UV-vis spectrum range (170 nm ≤ λphoton ≤ 600 nm) by means of the DKH3-MS-CASPT2/SO-RASSI quantum-chemical methodology (with the ANO-RCC basis set) and a semi-classical computational strategy based on nuclear sampling for simulating the band shapes. Computed band energies show a good agreement with the available experimental data for HgX2 with errors around 0.1–0.2 eV; theoretical and σ(E) are within the same order of magnitude. For the mixed HgXY compounds, the present computed data allow us to interpret previously proposed absorption bands estimated from the spectra of the parent molecules HgX2 and HgY2, measured in methanol solution. The analyses performed on the excited-state electronic structure and its changes around the Franck–Condon region provide a rationale on the singlet–triplet mixing of the absorption bands and the heavy-atom effect of the Hg compounds. Furthermore, the present benchmark of HgX2 and HgXY absorption σ values together with the previous benchmark of the electronic-structure properties of HgBr2 [see S. P. Sitkiewicz, et al., J. Chem. Phys., 2016, 145, 244304] has been helpful to set up a methodological and computational protocol which shall be used for predicting the atmospheric absorption and photolysis properties of several Hg compounds present in the atmospheric cycle of Hg.
关键词： semi-classical approach,quantum-chemical computations,Earth's atmosphere,UV-vis spectrum,spin-orbit coupling,mercury halides,absorption cross sections
更新于2025-09-19 17:15:36