Electronic Transitions Research Articles

Understanding the behavior of a potential anticancer lamotrigine in explicit solvent (water and DMSO) using quantum mechanical tools and abinitio molecular dynamics

Lamotrigine is a medication used to treat epilepsy and help stabilize mood in individuals with bipolar disorder. Epilepsy includes different types of seizures, such as focal seizures, tonic-clonic seizures, and Lennox-Gastaut syndrome, and Lamotrigine is specifically designed to manage this condition. The effectiveness of the drug relies on how it interacts with different liquid environments. In our study, we employed two methods, namely PBE0-D3/def2-TZVP, for optimizations and various calculations. We utilized this approach for NBO, NCI, and wavefunction assay. Additionally, we used PBE0-D3/def2-TZVP and DLPNO-CCSD(T) for analyzing LED, MD, and the bond energy of Lamotrigine in both a vacuum and a complex setting (with water and DMSO). Our findings revealed that Lamotrigine can break down into four fragments: triazine, dichlorophenyl-, 10 amine at the second position in triazine, and 10 amines at the fourth position in triazine. The bond energy for these fragments is measured at 351.84 kcal/mol. NBO provided insights into the electronic transition energies of Lamotrigine in different environments, including a vacuum and with solvents. NCI helped us understand the non-covalent interactions of Lamotrigine in both a vacuum and with water and DMSO (complex) molecules through their two pores: inter and intra interactions. We further explored binding energies and total binding energies of Lamotrigine with water and DMSO. Simulations indicated that Lamotrigine with DMSO pore1 exhibited the highest energy changes over time with a positive sign, while Lamotrigine with water pore2 showed the lowest energy changes over time with a negative sign. In our implicit solvation assay using the SMD model and the CPCM method, we found that Lamotrigine with water had a lower free energy compared to the Lamotrigine-DMSO system.

Quantifying spin contamination in algebraic diagrammatic construction theory of electronic excitations.

Algebraic diagrammatic construction (ADC) is a computationally efficient approach for simulating excited electronic states, absorption spectra, and electron correlation. Due to their origin in perturbation theory, the single-reference ADC methods may be susceptible to spin contamination when applied to molecules with unpaired electrons. In this work, we develop an approach to quantify spin contamination in the ADC calculations of electronic excitations and apply it to a variety of open-shell molecules starting with either the unrestricted (UHF) or restricted open-shell (ROHF) Hartree-Fock reference wavefunctions. Our results show that the accuracy of low-order ADC approximations [ADC(2) and ADC(3)] significantly decreases when the UHF reference spin contamination exceeds 0.05a.u. Such strongly spin-contaminated molecules exhibit severe excited-state spin symmetry breaking that contributes to decreasing the quality of computed excitation energies and oscillator strengths. In a case study of phenyl radical, we demonstrate that spin contamination can significantly affect the simulated UV/Vis spectra, altering the relative energies, intensities, and order of electronic transitions. The results presented here motivate the development of spin-adapted ADC methods for open-shell molecules.

Vibrational-Mode-Selective Modulation of Electronic Excitation.

Vibrational-mode-selective modulation of electronic excitation is conducted with a synchronized femtosecond (fs) visible (vis) pulse and a picosecond (ps) infrared (IR) pulse. The mechanism of modulation of vibrational and vibronic relaxation behavior of excited state is investigated with ultrafast vis/IR, IR/IR, and vis-IR/IR transient spectroscopy, optical gating experiments and theoretical calculations. An organic molecule, 4'-(N,N-dimethylamino)-3-methoxyflavone (DMA3MHF) is chosen as the model system. Upon 1608 cm-1 excitation, the skeleton stretching vibration of DMA3MHF is energized, which can significantly increase the Franck-Condon factor for electronic transition, facilitate the radiative decay and promote emission from vibrational excited states. As results, a remarkable enhancement and a slight blueshift in fluorescence are observed. The mode-selective modulation of electronic excitation is not limited in luminescence or photophysics. It is expected to be widely applicable in tuning many photochemical processes.

Effect of the behavior on direct–indirect electronic transitions of SrZrO3 nanowires grown in the crystallographic directions [100] and [110]: Ab-initio study

In the present work, we studied a set of strontium zirconate nanowires of different diameters oriented in the directions [100] and [110]. The density functional theory calculations were performed using the quantum espresso code, which confidently employs a combination of plane waves. In this study, we utilized a pseudopotential proposed by Perdew, Burke, and Ernzerhof to model the exchange–correlation energy using a generalized gradient approximation. In the study’s first phase, we performed a structural optimization of the nanowires by adjusting the atomic positions and lattice parameters. After calculating the electronic band structure and density of states, we found that the strontium zirconate nanowires in this study are semiconductors. The nanowires in the [100] direction have an indirect transition, while those in the [110] direction have a direct transition. Besides, the bandgap varies with diameter. We also calculated the density of states projected. Based on the results, it can be observed that the p orbital of oxygen is the primary contributor to the density of states in the valence region. On the other hand, in the conduction region, the density of states is mainly affected by the d and s orbitals of zirconium. Due to their exceptional electronic properties, strontium zirconate nanowires are up-and-coming candidates for photocatalysis and solar cell applications.

First principles calculation of interface interactions and photoelectric properties of ZnSe/SnSe heterostructure.

Heterostructure engineering is an effective technology to improve photo-electronic properties of two dimensional layered semiconductors. In this paper, based on first principles method, we studied the structure, stability, energy band, and optical properties of ZnSe/SnSe heterostructure change with film layer. Results show that all heterostructures are the type-II band arrangement, and the interlayer interaction is characterized by van der Waals. The electron concentration and charge density difference implies the electron (holes) transition from SnSe to monolayer ZnSe. By increasing the layer of SnSe films, the quantum effects are weakened leading to the band gap reduced, and eventually show metal properties. The optical properties also have obvious change, the excellent absorption ability of ZnSe/SnSe heterostructures mainly near the infrared spectroscopy. These works suggest that ZnSe/SnSe heterostructure has significant potential for future optoelectronic applications.

Uncovering the potential of industrial waste: turning discarded resources into sustainable advanced materials

To identify solutions for utilizing industrial wastes (slag, sludge, fly ash, and bottom ash) in the development of pro-environmental systems, this paper reviews existing literature and explores material characterization methods. A review analysis was conducted to uncover their potential, and it was found that many utilizations can be made to recycle them into sustainable materials. Structure characterization, optical-dielectric function, and morphology analysis were analyzed to confirm the recent review. Structural properties are represented by crystallite size and crystallinity, where nickel slag shows the smallest distribution (55 ± 10) nm with the highest crystallinity (25.42%), indicating its association with uniformity of response to external disturbances and micro-structural stability. From the analysis of optical and dielectric functions via Kramers Kronig relation, the widening of ∆(LO−TO) was shown by fly ash and slag indicating stable bonding suitable as x-ray shielding and sensor, while high electron loss functions were shown by sludge and bottom ash indicating high potential electronic transition performance. Based on their chemical and physical properties, these industrial wastes are not limited as construction materials and can even be upgraded to more advanced development materials.

The "energy gap law" for mid-infrared nanocrystals.

Colloidal quantum dots are of increasing interest for mid-infrared detection and emission, but device performances will vastly benefit from reducing the non-radiative recombination. Empirically, the photoluminescence quantum yield decreases exponentially toward the mid-infrared, which appears similar to the energy gap law known for molecular fluorescence in the near-infrared. For molecules, the mechanism is electron-vibration coupling and fast internal vibrational relaxation. Here, we explore the possible mechanisms for inorganic quantum dots. The primary mechanism is assigned to an electric dipole near-field energy transfer from the quantum dot electronic transitions to the infrared absorption of surface organic ligands and then to the multiphonon absorption of the quantum dot inorganic core or the surrounding inorganic matrix. In order to obtain luminescent quantum dots in the 3-10μm range, we motivate the importance of using inorganic matrices, which have a higher infrared transparency compared to organic materials. At longer wavelengths, inter-quantum dot energy transfer is noted to be much faster than radiative relaxation, indicating that bright mid-infrared colloidal quantum dot films might then benefit from dilution.

Lanthanide-Containing Polyoxometalate Crystallized with Bolaamphiphile Surfactants as Inorganic–Organic Hybrid Phosphors

Lanthanide elements such as europium exhibit distinctive emissions due to the transitions of inner-shell 4f electrons. Inorganic materials containing lanthanide elements have been widely used as phosphors in conventional displays. The hybridization of lanthanide ions with organic components enables to control of the material’s shapes and properties and broadens the possibility of lanthanide compounds as inorganic–organic materials. Lanthanide ion-containing polyoxometalate anions (Ln-POM) are a promising category as an inorganic component to design and synthesize inorganic–organic hybrids. Several inorganic–organic Ln-POM systems have been reported by hybridizing with cationic surfactants as luminescent materials. However, single-crystalline ordering has not been achieved in most cases. Here, we report syntheses and structures of inorganic–organic hybrid crystals of lanthanide-based POM and bolaamphiphile surfactants with two hydrophilic heads in one molecule. An emissive decatungstoeuropate ([EuW10O36]9−, EuW10) anion was employed as a lanthanide source. The bolaamphiphile counterparts are 1,8-octamethylenediammonium ([H3N(CH2)8NH3]2+, C8N2) and 1,10-decamethylenediammonium ([H3N(CH2)10NH3]2+, C10N2). Both hybrid crystals of C8N2-EuW10 and C10N2-EuW10 were successfully obtained as single crystals, and their crystal structures were unambiguously determined using X-ray diffraction measurements. The photoluminescence properties of C8N2-EuW10 and C10N2-EuW10 were investigated by means of steady-state and time-resolved spectroscopy. The characteristic emission derived from the EuW10 anion was retained after the hybridization process.

Photo-Physical Characteristics of Janus Green B in Different Solvents and its Interaction Mechanism with Silver Nanoparticles.

This work explores the effects of solvent polarity on Janus Green B (JGB) photophysical properties. The Lippert-Mataga, Billot, and Ravi equations were utilized to calculate the singlet-state excited dipole moments (µe) and ground state dipole moments (µg) using absorption and fluorescence spectra analyses. The results showed an increase in the former, which is suggestive of electronic structural alterations upon excitation. Analysis of fluorescence quantum yield values revealed that JGB's environment had an impact on its emission characteristics; it was particularly sensitive to silver nanoparticles, suggesting possible interactions. While simulations of electron density, electrostatic potential, and energy gap (Eg) helped to understand the electronic structure of JGB, theoretical absorption spectra produced by Time Dependent Density Function Theory (TD-DFT) calculations offered insights into electronic transitions during absorption. To sum up, the present study contributes to our comprehension of the molecular behavior of JGB in various solvents by elucidating the intricate relationship among solvent polarity, molecular environment, and interactions with silver nanoparticles. Additionally, theoretical computations support the interpretation of experimental results.

Hydrogenation of Covalent Organic Framework Induces Conjugated π Bonds and Electronic Topological Transition to Enhance Hydrogen Evolution Catalysis.

Recently, many topological materials have been discovered as promising electrocatalysts in chemical conversion processes and energy storage. However, it remains unclear how the topological electronic states specifically modulate the catalytic reaction. Here, the two-dimensional metal phthalocyanine-based covalent organic framework (MPc-COF) is studied by ab initio thermodynamic calculations to clearly reveal the promotional effect on the electrochemical hydrogen evolution reaction (HER) induced by topological gapless bands (TGBs). We find that the prehydrogenated (and fluorinated) H4CdPc-COF(F) shows the best HER performance, with 0.016 V (near zero) overpotential. By tracking changes to the electronic structure and free energy as the prehydrogenation and HER processes occur, we are able to separately attribute the high HER efficiency in part due to the increase of the electron bath by donating electrons to the conjugated π bonds and also to the existence of TGBs. Specifically, the significant catalytic promotion by TGBs is proven to decrease the free energy by 0.218 eV to near zero. When the TGBs are destroyed, e.g., by replacing N with P and opening a band gap, the HER efficiency is reduced. This study opens avenues for deterministically harnessing topological band features to improve electrocatalysis.

Theory of electric field effect on the optical properties of elliptical quantum wire

In the approximation of the effective mass, the electric field effect on the optical properties of the elliptical quantum wire (EQW) was investigated. In an elliptic coordinate system, exact solutions of the Schrödinger equation for an electron in an EQW with hard walls are obtained. The electron energy spectrum consists of even and odd energies states, whose wave functions are expressed through even and odd Mathieu functions of the first kind. Using these solutions, an orthonormal basis was constructed. The influence of the electric field perpendicular to the quantum wire and parallel to the ellipse’s major axis on the energies and oscillator strength of quantum electron transitions was calculated using the matrix method. It is shown that the ellipticity of the quantum wire leads to the removal of the degeneracy of the energy spectrum of quasiparticles since the energies of even and odd electronic states depend differently on the ratio of the EQW semi-axes. The electron’s ground state is the even state, which is nondegenerate because there is no corresponding odd state. The electric field has a greater effect on energy states with a lower value of the magnetic quantum number. As the electric field strength increases, the energies of even and odd states shift to the region of lower energies.

Helicene Appended Benzothiadiazoles as Chiral Emitters.

A homologous series of 4,7-bis(aryl) substituted benzothiadiazole (BTD) compounds, containing the helicenic derivatives bis([4]helicene), bis([5]helicene) and bis([6]helicene), have been prepared upon a double Suzuki coupling between 3,6-bis(pinacolyl-borane)-BTD and the corresponding bromo-aryl precursors. The single crystal X-ray structure of the bis([4]helicene) compound shows the existence of both helicities (M) and (P) on the same molecule. All the compounds of the series are highly emissive in solution, with quantum yields of the emission ranging from 50 to 91%. The enantiopure compounds (M,M) and (P,P) for the BTD-bis([6]helicene) have been prepared from the corresponding enantiopure 2-bromo-[6]helicene precursors. Their chiroptical properties have been investigated in correlation with density functional theory (DFT) calculations, which allowed to confidently assign the absolute configuration of the helicene arms and to characterize the different electronic transitions, including the low energy charge transfer excitation from helicenes to BTD. The enantiomerically pure fluorophores (M,M)- and (P,P)-BTD-bis([6]helicene), which exist in solution as two main conformers, according to the DFT calculations, show CPL activity in solution, with glum factors of ≈ 1.7×10-3 at lem = 525 nm, and also in the solid state, with glum factors of ≈ 1.2×10-3 in spite of the strong decrease of the quantum efficiency.

Theoretical study on the differences in donor‐acceptor interaction and electron transition mechanism in Pd(II) and Pt(II) complexes

AbstractThe relativistic effect enhances spin‐orbit coupling (SOC), making metal complexes potential candidates for phosphorescent OLED emitters. However, the relativistic effect profoundly influences the donor and acceptor interactions (D‐A), resulting in unique electron transition processes. By stabilizing the s orbitals and destabilizing the d orbitals of the center metal atom, the relativistic effect enhances donation, back donation, and the trans effect in PtN1N more than in PdN1N. Particularly, the back donation in PtN1N is approximately four times greater than that in PdN1N, contributing to the greater stability and rigidity in PtN1N. Furthermore, the relativistic effect enhances the SOC and reduces the excitation energy and stabilizes the excited states of PtN1N. Consequently, the radiative decay rate and non‐radiative rate are accelerated simultaneously. The reverse intersystem crossing rate in PdN1N is accelerated by high temperature, which is responsible for thermally activated delayed fluorescence (TADF).

Gyrokinetic simulations of the kinetic electron effects on the electrostatic instabilities on the ITER baseline scenario

Abstract The linear and nonlinear simulations are carried out using the gyrokinetic code NLT for the electrostatic instabilities in the core region of a deuterium plasma based on the ITER baseline scenario. The kinetic electron effects on the linear frequency and nonlinear transport are studied by adopting the adiabatic electron (ae) model and the fully drift-kinetic electron (ke) model in the NLT code, respectively. The linear simulations focus on the dependence of linear frequency on the plasma parameters, such as the ion and electron temperature gradients κT i,e≡R/LTi,e , the density gradient κn≡R/Ln, and the ion-electron temperature ratio τ=Te/Ti with Te and Ti the electron and ion temperatures, respectively. Here, R is the major radius, LA=(-∂rln A)-1 denotes the gradient scale length. In the ke model, the ion temperature gradient (ITG) instability and the trapped electron mode (TEM) dominate in the small and large kθ region, respectively, where kθ is the poloidal wavenumber. The TEM-dominant region becomes wider by increasing (decreasing) κT e (κT i) or by decreasing κn. For the nominal parameters of ITER baseline scenario, the maximum growth rate of dominant ITG instability in the ke model is about 3 times larger than that in the ae model. The normalized linear frequency depends on the value of τ, instead of the value of Te or Ti in both the ae and ke models. The nonlinear simulation results show that the ion heat diffusivity in the ke model is quite larger than that in the ae model, the radial structure is finer and the time oscillation is more rapid. Besides, the magnitude of fluctuated potential at the saturated stage peaks in the ITG-dominated region, contributions from the TEM dominated in higher kθ region to the nonlinear transport can be neglected. The zonal radial electric field is found to be mainly driven by the turbulent energy flux, the contribution of turbulent poloidal Reynolds stress is quite small due to the toroidal shielding effect. The mechanism of turbulence-driven zonal radial electric field is not affected by the kinetic electron effects.

Elucidating atomic emission and molecular absorption spectra using a basic CD spectrometer: a pedagogical approach for secondary-level students

Abstract Spectroscopy has held a pivotal role in advancing our comprehension of chemistry, dating back to its inception by Robert Bunsen and Gustav Kirchhoff. Nonetheless, access to advanced spectrometers remains restricted, particularly in high schools within developing nations. In this laboratory experiment, students were guided to fashion a spectrometer using reusable materials. This uncomplicated contrivance facilitated the exploration of emission and absorption spectroscopy, acquainting students with atomic spectra marked by electronic transitions, yielding line spectra. Conversely, molecules display not solely electronic transitions, but also vibrational and rotational shifts within chemical bonds, culminating in band spectra. Mobile phone cameras were enlisted as detectors. Captures of sodium and copper atoms emitting light in the course of a flame test, as well as depictions of molecular entities (copper sulphate pentahydrate and potassium permanganate aqueous solutions) absorbing light, were transmuted into the RGB (Red-Green-Blue) color model channels. The learning outcomes exhibited that 86 % of the students successfully discerned between an atomic spectrum and a molecular spectrum. Furthermore, 93 % of the students indicated that the incorporation of mobile devices in fostering scientific comprehension effectively seized their attention, resulting in heightened levels of engagement.

Broadband and ascendant nonlinear optical properties of the wide bandgap material GaN nanowires

Gallium nitride (GaN) nanowire, as a type of wide bandgap nanomaterial, has attracted considerable interest because of its outstanding physicochemical properties and applications in energy storage and photoelectric devices. In this study, we prepared GaN nanowires via a facile chemical vapor deposition method and investigated their nonlinear absorption responses ranging from ultraviolet to near-infrared in the z-scan technology under irradiation by picosecond laser pulses. The experiment revealed that GaN nanowires exhibit remarkable nonlinear absorption characteristics attributed to their wide bandgap and nanostructure, including saturable absorption and reverse saturable absorption. When compared to bulk GaN crystals, the nanowires provide a richer and more potent set of nonlinear optical effects. Furthermore, we conducted an analysis of the corresponding electronic transition processes associated with photon absorption. Under high peak power density laser excitation, two-photon absorption or three-photon absorption dominate, with maximum modulation depths of 73.6%, 74.9%, 63.1% and 64.3% at 266 nm, 355 nm, 532 nm, and 1064 nm, respectively, corresponding to absorption coefficients of 0.22 cm/GW, 0.28 cm/GW, 0.08 cm/GW, and 2.82 ×10−4 cm3/GW2. At lower peak energy densities, GaN nanowires demonstrate rare and excellent saturation absorption characteristics at wavelength of 355 nm due to interband transitions, while saturable absorption is also observed at 532 nm and 1064 nm due to band tail absorption. The modulation depths are 85.2%, 41.9%, and 13.7% for 355 nm, 532 nm, and 1064 nm, corresponding to saturation intensities of 3.39 GW/cm2, 5.58 GW/cm2 and 14.13 GW/cm2. This indicates that GaN nanowires can be utilized as broadband optical limiters and high-performance pulse laser modulating devices, particularly for scarce ultraviolet optical limiters, and saturable absorbers for ultraviolet and visible lasers. Furthermore, our study demonstrates the application potential of wide bandgap nanomaterials in nonlinear optical devices.

Computational and experimental investigations on structural, electronic and optical properties of scheelite compounds

Abstract Oxide of tungstate has consistently been pursued for use in optoelectronic applications. This study details the synthesis of AWO4 (A=Ba, Sr and Ca) using a high-temperature solid-state method. Additionally, theoretical calculations highlight its electronic structure, density of states, photoelectric properties, and vibrational modes. The X-ray diffraction of AWO4 (A=Ba, Sr and Ca) was meticulously introduced by the utilization of Rietveld for refinement. The refined lattice parameters substantially verified AWO4 (A=Ba, Sr and Ca) as a tetragonal system of scheelite with the spatial group of I41/a, and demonstrated significant alteration with the discrepancy in the radius of alkaline earth metal (A-site) ions. The electronic configuration and optical attributes of AWO4 (A=Ba, Sr and Ca) possessing scheelite-like structure were explored using density functional theory (DFT) based computational techniques. The theoretical blueprint was derived by optimizing the structure based on defects. The postulated optical bandgap energy confirms the occurrence of direct electronic transitions at Brillouin region G points. Calculations suggested the direct band gaps of BaWO4, SrWO4, and CaWO4 at 4.385, 3.123 and 3.813 eV. This was attributed to the energy levels produced by O and A-site atoms in the valence band, and W and O atoms in the conduction band. An examination of the polarization effect and uneven electronic charge distribution between [CaO8]6- and [WO4]2- clusters brought about by structural defects in AWO4 (A=Ba, Sr and Ca) was performed. Moreover, advanced investigations have been conducted on the elastic constants and mechanical durability of AWO4 (A=Ba, Sr and Ca). This research extensively calculated the elastic moduli of various matrices utilizing DFT. The critical Pugh's ratio value was found to be>1.75, it indicated that AWO4 (A=Ba, Sr and Ca) has significant potential as a resilient material.

Ca2+-doped DyTa3O9: A novel rare-earth tantalate high emissivity material

This work aims to investigate the influence of Ca[Formula: see text] doping on the infrared emission properties of DyTa3O9 ceramics. DyTa3O9 is considered a promising high-temperature thermal protection material due to its low thermal conductivity and good high-temperature stability. However, there is currently no research on the infrared radiation performance of such materials. We synthesized DyTa3O9 ceramics with different Ca[Formula: see text] doping concentrations using the solid-phase reaction method and systematically investigated the effect of doping concentration on the infrared emissivity of DyTa3O9 ceramics. When Ca[Formula: see text] is doped into the DyTa3O9 lattice, the original Dy elements are replaced by Ca, resulting in an increase in lattice constants and enhanced lattice distortion. The doping of Ca[Formula: see text] introduces impurity energy levels, making it possible for some low-energy electron transitions, achieving an enhancement in infrared absorption and emission capabilities. When the Ca[Formula: see text] doping concentration reaches 7.5% mol, the average infrared emissivity in the 3–5[Formula: see text][Formula: see text]m and 8–12[Formula: see text][Formula: see text]m ranges are 0.85 and 0.92, respectively, representing a 19.7% and 21% increase compared to DyTa3O9. This novel high-infrared-emissivity ceramic holds great potential for applications in high-temperature energy conservation and aerospace thermal protection.

Effect of hydrogen flow rate on properties of silicon oxycarbide thin films via hot wire chemical vapor deposition

AbstractThis study explores the impact of hydrogen flow as a carrier gas on silicon oxycarbide thin films produced via hot wire chemical vapor deposition (HWCVD) using tetraethyl orthosilicate as a precursor. Systematically varying the hydrogen flow rates, the influence on thin film composition, microstructure, and optical properties is investigated. Employing diverse characterization techniques, such as X‐ray diffraction, field‐emission scanning electron microscopy (FE‐SEM), energy‐dispersive X‐ray spectroscopy, Fourier‐transform infrared (FTIR), X‐ray photoelectron spectroscopy (XPS), ellipsometry, and photoluminescence (PL) spectroscopy, it is revealed that there is a correlation between hydrogen flow rate and thin film elemental composition. Higher hydrogen flow rates result in increased silicon content and reduced contributions of oxygen and carbon. FE‐SEM images show agglomerates with improved homogeneity at higher flow rates. FTIR spectra highlight distinctive vibrational modes, including Si–H bonds. XPS confirms the emergence of Si–H bonds at elevated hydrogen flow rates. Ellipsometry indicates increased thickness and refractive index. PL spectra exhibit a broadband across the visible spectrum, influenced by hydrogen‐related defects and electronic transitions. This study provides findings for optimizing HWCVD parameters to tailor thin films for specific applications, emphasizing the important role of hydrogen flow as a carrier gas.

Far-red emitting Li2TiO3: Cr3+ phosphor: Synthesis, luminescence properties and potential applications

The Cr[Formula: see text]-activated phosphor can emit far-red light under the excitation of an external light source, mainly due to the transition of the outermost electrons of Cr[Formula: see text] from the 2E level to the 4A2 level in a strong crystal field environment. A novel far-red Li2TiO3: Cr[Formula: see text] phosphor was prepared by the solid-state method. Under the excitation of 356[Formula: see text]nm, the Li2TiO3: Cr[Formula: see text] phosphors emit intense far-red light in 600–850[Formula: see text]nm with a central wavelength of 732[Formula: see text]nm. The emission band of all samples was matched with the absorption bands of phytochrome P[Formula: see text]. The experimental data and theoretical calculation confirmed that Cr[Formula: see text] is surrounded by a strong crystal field environment. The effect of Cr[Formula: see text] doping concentration on the luminescence intensity was analyzed. These research works demonstrate that far-red Li2TiO3: Cr[Formula: see text] phosphors have potential applications in plant growth lights.