Search Results (84)

In this work, a comprehensive first-principles investigation of the electronic, magnetic, and optical properties of pristine and Fe-, Co-, and Ni-doped MoS₂ monolayers is presented within the framework of density functional theory. Substitutional transition-metal doping at the Mo site is shown to induce spin-polarized impurity states within the pristine band gap, leading to significant modifications of the electronic structure, including metallic, semimetallic, or half-metallic behavior depending on the dopant species. The calculated spin-resolved band structures and projected density of states reveal a strong hybridization between the dopant $3d$ orbitals and the Mo-$4d$/S-$3p$ states, giving rise to sizable magnetic moments and dopant-dependent exchange splitting. When spin–orbit coupling is included, the combined effect of exchange interactions and relativistic effects leads to an effective valley splitting at the K and $K^{\prime }$ points, whose magnitude and sign depend sensitively on the chemical nature of the dopant. Optical properties are analyzed within a linear-response framework, showing pronounced dopant-induced modifications of the optical spectra. While the pristine monolayer exhibits well-defined excitonic features, transition-metal substitution introduces low-energy optical transitions associated with impurity-related states. Consequently, the exciton binding energies estimated from the difference between the electronic and optical gaps are interpreted as effective measures of dopant-induced perturbations to optical transitions, rather than as quantitative many-body excitonic binding energies in the strict sense. These results provide microscopic insight into the interplay between magnetism, spin–orbit coupling, and optical response in doped MoS₂ monolayers, highlighting the potential of transition-metal substitution as a route to engineer spin- and valley-dependent phenomena in two-dimensional materials. Full article

Perovskite quantum dots (PQDs) face significant performance limitations due to surface defects, which are not sufficiently addressed by conventional single-passivation methods. We introduce a dual-passivation strategy that synergistically combines bifunctional ligand 3-(N,N-dimethyloctadecylammonium)-propanesulfonate (SB3-18) treatment with silica coating to simultaneously passivate undercoordinated Pb²⁺ ions and bromine vacancies in red-emitting CsPb(Br/I)₃ PQDs. This approach nearly triples the photoluminescence quantum yield (PLQY, from 23% to 58%). Systematic structural, morphlogical, binding energy, Fermi level and optical analyses confirm effective defect suppression and enhanced exciton luminescence. The dual-passivated sample QDs:SB3-18@SiO₂ also exhibit excellent environmental stability, retaining 85% of their initial emission after 30 min in air and exhibiting improved UV resistance. By combining the PQDs with a CGSO:Tb³⁺ mechanoluminescent phosphor, a composite film is fabricated with bimodal optical response—color-selective photoluminescence under UV excitation and stress-activated green emission upon scratching. This work presents a robust route to high-performance PQDs and demonstrates their potential for advanced anticounterfeiting and smart optical applications. Full article

Perovskite light-emitting diodes (PeLEDs) have garnered significant interest owing to their exceptional color purity, broadly tunable emission spectra, and cost-effective solution processability. However, blue PeLEDs continue to underperform in efficiency and operational stability compared to their red and green counterparts, primarily due to defect-induced non-radiative recombination losses and inefficient exciton management. Herein, we demonstrate a synergistic approach that integrates multi-cation compositional engineering with triplet exciton management by incorporating a high-triplet-energy material, mCBP (3,3-Di(9H-carbazol-9-yl)biphenyl), during film fabrication. Temperature-dependent photoluminescence reveals that mCBP incorporation significantly enhances the exciton binding energy from 49.36 meV to 68.84 meV and reduces phonon coupling strength, indicating improved exciton stability and suppressed non-radiative channels. The corresponding PeLEDs achieve a peak external quantum efficiency of 10.2% and a maximum luminance exceeding 12,000 cd/m², demonstrating the effectiveness of this solution-based triplet management strategy. This work highlights the critical role of scalable, solution-processed triplet exciton management strategies in advancing blue PeLED performance, offering a practical pathway toward high-performance perovskite-based display and lighting technologies. Full article

Zero-dimensional (0D) tin halide perovskites have emerged as promising luminescent materials owing to their broadband emission, high quantum yield, and negligible self-absorption. Yet, their luminescence efficiency and stability remain insufficient for practical optoelectronic applications. Here, Sb³⁺ dopants are introduced into Cs₄SnBr₆ through a water-assisted wet ball milling strategy, resulting in bright and thermally robust emission. The doped materials exhibit pronounced self-trapped exciton (STE) luminescence centered at 525 nm with a broad full width at half maximum of 110 nm, a large Stokes shift of approximately ~1.3 eV, and a photoluminescence lifetime of ~0.8 µs. Remarkably, Sb³⁺ incorporation boosts the photoluminescence quantum yield (PLQY) up to 64% at room temperature while simultaneously improving thermal stability. Correlated spectroscopic analyses reveal that the Sb³⁺-induced lattice distortion of the [SnBr₆]⁴⁻ octahedra strengthens electron–phonon interactions and elevates the STE binding energy, thereby stabilizing the excited states and suppressing nonradiative losses. Full article

The operational stability of organic solar cells critically depends on the excited-state characteristics of electron acceptor materials. Through systematic quantum chemical calculations on four representative acceptors (PCBM, ITIC, Y6, and TBT-26), this study reveals fundamental spectra–stability relationships. Non-fullerene acceptors demonstrate superior light-harvesting with systematically tuned energy levels and significantly lower exciton binding energies (2.05–2.12 eV) compared to PCBM (2.97 eV), facilitating efficient charge separation. Structural dynamics analysis uncovers distinct stability mechanisms: ITIC maintains exceptional structural integrity (anionic RMSD = 0.023, S₁ RMSD = 0.134) with superior bond preservation, ensuring balanced performance–stability. Y6 exhibits substantial structural relaxation in excited states (S₁ RMSD = 0.307, T₁ RMSD = 0.262) despite its low exciton binding energy, indicating significant non-radiative losses. TBT-26 employs selective bond stabilization, preserving acceptor–proximal bonding despite considerable anionic flexibility. These findings establish that optimal molecular design requires both favorable electronic properties and structural preservation in photoactive states, providing crucial guidance for developing efficient and stable organic photovoltaics. Full article

Zinc oxide (ZnO) thin films have attracted increasing attention as promising materials for sensing applications due to their wide band gap, high exciton binding energy, and remarkable chemical stability. However, the inherent limitations of pure ZnO, such as moderate sensitivity, selectivity, and relatively high operating temperatures, limit its widespread use in advanced sensing technologies. Co-doping, or dual doping with two distinct elements, has emerged as an effective strategy to overcome these challenges by synergistically tailoring the structural, electronic, and surface properties of ZnO thin films. This review provides a comprehensive overview of recent advances in the development of co-doped ZnO thin films for sensing applications. The focus is on the role of different combinations of dopants, including transition metals, rare earth elements, and non-metals, in modulating the charge carrier concentration, oxygen vacancy density, and adsorption dynamics. These effects collectively enhance the sensing properties and long-term stability and reduce detection limits. The analysis highlights the correlations between synthesis methods, dopant incorporation mechanisms, and resulting sensor performance. Key challenges such as dopant clustering, reproducibility, and scalability are discussed, along with emerging opportunities in flexible room-temperature sensor platforms. Overall, it has been demonstrated that co-doped ZnO thin films represent a versatile and tunable class of sensing materials with strong potential for next-generation environmental and biomedical monitoring. Full article

This study presents a comprehensive numerical investigation of excitonic states in GaAs quantum wells embedded in ${\mathrm{Al}}_x$${\mathrm{Ga}}_{1-x}$As barriers, incorporating the effects of donor and acceptor impurities, external electric and magnetic fields, and varying well widths. The electron and hole wavefunctions are computed by directly solving the Schrödinger equation using the finite element method in cylindrical coordinates, without assuming trial forms. To evaluate the exciton binding energy, the implementation and comparison of two independent approaches were performed: a numerical integration method based on elliptic function corrections, and a novel finite element electrostatic formulation using COMSOL Multiphysics v5.6. The latter computes the Coulomb interaction by solving Poisson’s equation with the hole charge distribution and integrating the resulting potential over the electron density. Both methods agree within 1% and capture the spatial and field-induced modifications in excitonic properties. The results show that quantum confinement enhances binding in narrow wells, while donor impurities and electric fields reduce binding via spatial separation of carriers. Magnetic fields counteract this effect by providing radial confinement. The FEM-based electrostatic method demonstrates high spatial accuracy, computational efficiency, and flexibility for complex heterostructures, making it a promising tool for exciton modeling in low-dimensional systems. Full article

The future development of perovskite light-emitting diodes (LEDs) is significantly limited by the poor stability and low brightness of the pure-blue emission in the wavelength range of 460–470 nm. In this study, the Cl/Br element ratio in CsPbCl_xBr_3−x perovskite nanocrystals (NCs) was modulated to precisely control their blue emission in the 428–512 nm spectral region. Then, the undoped CsPbCl₁Br₂ and the ZnCl₂-doped CsPbCl₁Br₂ perovskite NCs were synthesized via the hot-injection method and investigated using variable-temperature photoluminescence (PL) spectroscopy. The PL emission peak of the ZnCl₂-doped CsPbCl₁Br₂ perovskite NCs exhibits a blue shift from 475 nm to 460 nm with increasing ZnCl₂ doping concentration. Additionally, the ZnCl₂-doped CsPbCl₁Br₂ perovskite NCs show a high photoluminescence quantum yield (PLQY). The variable-temperature PL spectroscopy results show that the ZnCl₂-doped CsPbCl₁Br₂ perovskite NCs have a larger exciton binding energy than the CsPbCl₁Br₂ perovskite NCs, which is indicative of a potentially higher PL intensity. To assess the stability of the perovskite NCs, high-temperature experiments and ultraviolet-irradiation experiments were conducted. The results indicate that zinc doping is beneficial for improving the stability of the perovskite NCs. The ZnCl₂-doped CsPbCl₁Br₂ perovskite NCs were post-treated using didodecylammonium bromide, and after the post-treatment, the PLQY increased to 83%. This is a high PLQY value for perovskite NC-LEDs in the blue spectral range, and it satisfies the requirements of practical display applications. This work thus provides a simple preparation method for pure blue light-emitting materials. Full article

Zinc oxide (ZnO) is a wide bandgap semiconductor of great scientific and technological interest due to its high exciton binding energy and outstanding structural and optical properties, making it an ideal material for applications in optoelectronics, sensors, and photocatalysis. This study presents the rapid synthesis of highly crystalline ZnO nanostructures using two alternative routes: (1) direct thermal decomposition of zinc acetate and (2) a physical-green route assisted by Mangifera indica extract. Both routes were subjected to identical calcination thermal conditions (400 °C for 2 h), allowing for an objective comparison of their effects on structural, vibrational, morphological, and optical characteristics. X-ray diffraction analyses confirmed the formation of a pure hexagonal wurtzite phase in both samples, highlighting a higher crystallinity index (91.6%) and a larger crystallite size (35 nm) in the sample synthesized using the physical-green route. Raman and FTIR spectra supported these findings, revealing greater structural order. Electron microscopy showed significant morphological differences, and UV-Vis analysis showed a red shift in the absorption peak, associated with a decrease in the optical bandgap (from 3.34 eV to 2.97 eV). These results demonstrate that the physical-green route promotes significant improvements in the structural and functional properties of ZnO, without requiring changes in processing temperature or the use of additional chemicals. Full article

A potential field of study for improving the efficiency of next-generation photovoltaic devices hot carriers in perovskite solar cells is investigated in this review paper. Considering their relevance to hot carrier dynamics, the paper thoroughly studies metal halide perovskites’ essential characteristics and topologies. We review important aspects like carrier excitation, exciton binding energy, phonon coupling, carrier excitation, thermalization, and hot hole and hot electron dynamics. We investigate, in particular, the significance of relaxation mechanisms, including thermalization and the Auger heating effect. Moreover, the bottleneck effect and defect management are discussed with an eye on their impact on device performance and carrier behaviour. A review of experimental methods for their use in investigating hot carrier dynamics, primarily transient photovoltage measurements, is included. Utilizing this thorough investigation, we hope to provide an insightful analysis of the difficulties and techniques for reducing the effect of hot carriers in perovskite solar cells and optimizing their performance. Full article

Chalcogenide perovskites have shown great potential for photovoltaic applications. Most researchers have begun to pay close attention to the crystal synthesis, phase stability, and optoelectronic properties of chalcogenide perovskites AMX₃ (A = Ca, Sr, Ba; M = Ti, Zr, Hf, Sn; X = S, Se). At present, the A-site metal cations are mainly limited to alkaline earth metal cations in the literature. The replacement of the alkaline earth metal cations by Yb²⁺ is proposed as an alternative for chalcogenide perovskites. In this study, the phase stability, and mechanical, electronic, optical, and photovoltaic properties of novel chalcogenides YbMX₃ (M = Zr, Hf; X = S, Se) are theoretically evaluated in detail for the first time. It is mentioned that YbZrS₃ and YbHfS₃ are marginally thermodynamically stable while YbZrSe₃ and YbHfSe₃ exhibit superior phase stability against decomposition. Good mechanical and dynamical stability of these chalcogenide perovskites are verified, and they are all ductile materials. The accurate electronic structure calculations suggest that the predicted direct bandgap of YbMSe₃ (M = Zr, Hf) is within 1.3–1.7 eV. Additionally, the small effective mass and low exciton binding energy of YbMSe₃ (M = Zr, Hf) are favorable for their photovoltaic applications. However, YbZrS₃ and YbHfS₃ show larger direct band gaps with a change from 1.92 to 2.27 eV. The optical and photovoltaic properties of these compounds are thoroughly studied. In accordance with their band gaps, YbZrSe₃ and YbHfSe₃ are discovered to exhibit high visible-light absorption coefficients. The maximum conversion efficiency analysis shows that YbMSe₃ (M = Zr, Hf) can achieve an excellent efficiency, especially for YbZrSe₃, whose efficiency can reach ~32% in a film thickness of 1 μm. Overall, our study uncovers that YbZrSe₃ is an ideal stable photovoltaic material with a high efficiency comparable to those of lead-based halide perovskites. Full article

Zinc oxide (ZnO) has recently gained considerable attention due to its exceptional properties, including higher electron mobility, good thermal conductivity, high breakdown voltage, and a relatively large exciton-binding energy. These characteristics helped engineers to develop low dimensional heterostructures (LDHs)-based advanced flexible/transparent nanoelectronics, which were then integrated into thermal management systems. Coefficients of thermal expansion $\mathsf{\alpha }\left(\mathrm{T}\right),$ phonon dispersions ${\mathsf{\omega }}_{\mathrm{j}}(\overrightarrow{\mathrm{q}})$, and Grüneisen parameters ${\mathsf{\gamma }}_{\mathrm{j}}\left(\overrightarrow{\mathrm{q}}\right)$ can play important roles in evaluating the suitability of materials in such devices. By adopting a realistic rigid-ion model in the quasi-harmonic approximation, this work aims to report the results of a methodical study to comprehend the structural, lattice dynamical, and thermodynamic behavior of zinc-blende (zb) ZnO. Systematic calculations of ${\mathsf{\omega }}_{\mathrm{j}}(\overrightarrow{\mathrm{q}})$, ${\mathsf{\gamma }}_{\mathrm{j}}\left(\overrightarrow{\mathrm{q}}\right),$ and $\mathsf{\alpha }\left(\mathrm{T}\right)$ have indicated negative thermal expansion (NTE) at low T. Soft transverse acoustic shear mode gammas ${\mathsf{\gamma }}_{\mathrm{T}\mathrm{A}}$ at critical points offered major contributions to NTE. Our results of ${\mathsf{\omega }}_{\mathrm{j}}(\overrightarrow{\mathrm{q}})$ at ambient pressure compare reasonably well with Raman scattering spectroscopy measurements and first-principles calculations. By adjusting the layers of materials with positive and negative thermal expansion, it is possible to create LDHs with near-zero $\mathsf{\alpha }\left(\mathrm{T}\right)$. Such a nanostructure might experience a minimal dimensional change with T fluctuations, making it ideal for devices where precise dimensional stability is crucial. Full article

Perovskite materials, as emerging semiconductors, have attracted significant attention for their exceptional optoelectronic properties, tunable bandgaps, ease of fabrication, and cost-effectiveness, making them promising candidates for next-generation optoelectronic devices. The all-inorganic perovskite Cs₂AgBiBr₆ distinguishes itself from other perovskite materials due to its remarkable optical absorption and emission properties, excellent stability, prolonged carrier recombination lifetime, and nontoxic characteristics. However, a deeper understanding of its unique luminescent properties and a further optimization of its structure and performance are still necessary. This study systematically investigates the optimization of Cs₂AgBiBr₆ double perovskite films through A-site Na⁺ doping. At an optimal Na⁺ doping concentration of 3.5% (Na_0.07Cs_1.93AgBiBr₆), the film shows 1.4 times and 2.7 times enhancement in light absorption and photoluminescence intensity, compared to the undoped film. Low-temperature spectroscopy measurements indicate that Na_0.07Cs_1.93AgBiBr₆ exhibits higher exciton binding energy and phonon energy. Based on Na_0.07Cs_1.93AgBiBr₆, the photodetectors demonstrate significant performance improvements, with a high photocurrent response of 10⁻² A, a photo-to-dark current ratio (PDCR) of 7.57 × 10⁴, a responsivity (R) of 16.23 A/W, a detectivity (D*) of 2.92 × 10¹² Jones, a linear dynamic range (LDR) of 98.75 dB, and a fast response time of 943 ms. This work provides a promising strategy for optimizing all-inorganic perovskite materials through doping and offers guidance for enhancing high-performance photodetectors. Full article

We have collected theoretical arguments supporting the functional role of nano-metallic coatings of solar cells, which enhance solar cell efficiency via by plasmon-strengthening the absorption of sun-light photons and reducing the binding energy of photoexcitons. The quantum character of the plasmonic effect related to the absorption of photons (called the optical plasmonic effect) is described in terms of the Fermi golden rule for the quantum transitions of semiconductor-band electrons induced by plasmons from a nano-metallic coating. The plasmonic effect related to the lowering of the exciton binding energy (called the electrical plasmonic effect) is of particular significance for metalized perovskite solar cells and is also characterized in quantum mechanics terms. The coupling between plasmons in nanoparticles from a coating with band electrons in a semiconductor substrate significantly modifies material properties (dielectric functions) both of the particles and the semiconductor, beyond the ability of the classical electrodynamics to describe. Full article

We performed intra- and intermolecular charge transfer (CT) excitation energy calculations of (a) conjugated carbon chain [H₂N–(CH=CH)_n–X] and (b) its equidistant H₂NH∙∙∙HX (n = 2~8) with various electron acceptors (X = NH₂, OH, Cl, CHO, CN, and NO₂) using EOM-CCSD, time-dependent (TD) Hartree–Fock (HF) and various density functional theory (DFT) functionals, such as BLYP, B3LYP, long-range corrected (LC) DFT, and LC-DFT with an optimally tuned (OT) range separation parameter (µ) using Koopman’s theorem to investigate the effect of the electron-withdrawing (or -donating) strength of end-capped functional group (X) and CT distance (R) on intra- and intermolecular CT excitation energies. As the electron-withdrawing strength of X increases, both intra- and intermolecular CT excitation energies tend to decrease, since energy gaps between orbitals corresponding to CT excitations (e.g., HOMO and LUMO) decrease. However, the effect of the electron-withdrawing group on intramolecular CT excitation energy is negligible (at most 0.5 eV). OT-LC-DFT shows accurate intermolecular CT excitation energy, but worse results in intramolecular CT excitation energy than LC-DFT with the default µ value (0.47). Therefore, we conclude that the optimal tuning method is not effective in predicting intramolecular CT excitation energy. While intermolecular CT excitation energy has excitonic binding energy with asymptotic behavior to CT distance that is not affected by the choice of range separation parameter, intramolecular CT excitation energy is affected by orbital relaxation energy, which strongly depends on the choice of range separation parameter, which makes the OT method of range separation parameter ineffective in predicting intramolecular CT excitation energy as well as local excitation with high accuracy. Full article