Crystal Environment Research Articles

Multiple defects engineering on VO2(B) nanorods by Fe3+ substitution with enhanced electrochemical performance

Defect engineering has been a core strategy for promoting the electrochemical properties. Herein, the multiple defects, which consist of oxygen vacancies and cation vacancies caused by Fe3+ substitution, have been introduced into the VO2(B)-based nanomaterials as an effective protocol to boost their electrochemical performance. A series of ternary compounds of Fex-VO2(B) (x = 0, 0.005, 0.010, 0.030 and 0.050) has been prepared by one-step hydrothermal methods combined with annealing. The morphology, the crystal structure and bond environments of the Fex-VO2(B) have been carefully examined. The Fex-VO2(B) (x = 0.005) electrode exhibits the capacity of 137.5 F·g− 1 at a current density of 1 A·g− 1 and an appreciable 81.1% capacity retention after 1000 cycles at 0.1 A·g− 1. Meantime, the coin cells have been assembled and deliver a 282.37 mAh·g− 1 at 0.1 A·g− 1. The enhancement of the electrochemical performance can be elucidated as the cooperative effects of cation vacancies and oxygen vacancies coupled with the lattice shrinkage by the Fe3+ substitution into the VO2 structure.

Low temperature photo-luminescence properties of Bi3+ doped Ca3Ga4O9 phosphor

Phosphors of Ca3Ga4O9, Ca3Ga4O9: 1 mol%Bi3+ and Ca3Ga4O9: 6 mol%Bi3+ were synthesized using high temperature solid state reactions. To clarify the origin of the luminescence centers, the temperature dependence of the absorption (excitation) and emission bands have been collected across the temperature range from 78 to 298 K. The absorption and emission peaks differ from low to room temperature. Photoluminescence spectra indicate that Bi3+ ions can occupy different Ca2+ sites, which is confirmed by the fluorescence lifetime of two emission centers. Emission excited with 274 nm light has features which only appear at low temperature. The origin of the peak is assigned to thermal coupling of 3P0 and 3P1, which is important for understanding the mechanism of the luminescence from Bi ions. Overall, the data confirm that the structure of Ca3Ga4O9 is an ideal matrix for the adjustment of the emission centers, especially for the ions which are highly influenced by the crystal field and coordination environment which may include more than one dopant ion.

Predicting olivine formation environments using machine learning and implications for magmatic sulfide prospecting

Abstract Global volcanic and plutonic olivines record the compositional characteristics and physicochemical conditions of the parental magmas. Thus, they have significant potential for use as petrogenetic discriminators of the olivine formation environment and prospecting indicators for potential host rocks of magmatic sulfide deposits. Several data visualization approaches have been proposed by researchers to determine olivine origins. However, they can only discriminate specific olivine populations and require the incorporation of trace elements for which data are lacking globally. In this study, a machine-learning method consisting of the random forest algorithm and the synthetic minority oversampling technique (SMOTE) is used to discriminate the crystallization environments of olivine and predict the sulfide potential of olivine-bearing mafic-ultramafic intrusions. We employ a global data set of 24 341 olivine samples from 12 environments to determine the contents of MgO, FeO, Ni, Ca, Mn, and Cr and the Fo number [100 × Mg/(Mg+Fe)]. The results indicate that the proposed method can classify olivine into genetically distinct populations and distinguish olivine derived from mineralized intrusions from that derived from sulfide-barren intrusions with high accuracies (higher than 99% on average). We develop a dimensionality reduction algorithm to visualize the olivine classifications using low-dimensional vectors and an olivine classifier (accessible at http://101.33.204.62:8080/olivine_web/main.html, China University of Geosciences, Beijing). The model is used successfully to identify the contributions of distinct sources to regional magmatism using olivines from the late Permian picrite and basalt along the western margin of the Yangtze block (SW China) and to predict the sulfide potential of the newly discovered Qixin mafic-ultramafic complex in the southern Central Asian Orogenic Belt (NW China). The findings suggest that the proposed approach enables the accurate identification of olivine origins in different formation environments and is a reliable indicator suitable for global Ni-Cu-platinum group element (PGE) exploration.

特集「結晶成長ダイナミクスの展望 ―平衡過程と非平衡過程の協奏―」企画趣旨

In recent years, crystal growth processes have attracted great interest because of the importance in semiconductor devices as well as organic devices. In the present articles, experimental innovations to observe crystal growth processes using various microscopic methods are reviewed. Correspondingly, novel approaches in the theoretical investigation of crystal growth processes are also reviewed. Step dynamics including macrostep formation and step bunching, pattern formation, high-quality crystallization, chemical vapor deposition (CVD) process, and various crystal growth environments not only in vacuum but also in liquid and in space are focused.

Dipole-Moment Modulation in New Incommensurate Ferrocene.

Despite 70 years of research on metallocenes and their applications, there are still unresolved regions in its phase diagram of the prototypic sandwich compound, ferrocene Fe2+[C5H5]-2 (FeCp2), and its molecular 5-fold symmetry cannot be reconciled with the dielectric response of this crystal. We found a new phase I″ of ferrocene, which reveals the relationships between the molecular conformation, intermolecular interactions, and electric permittivity of this compound. Between 172.8 and 163.5 K, the conformational disorder of ferrocene molecules transforms into the incommensurate modulation. The structure of phase I″ is described in the (3+2)-dimensional superspace, where the molecular conformations, rotations and inclinations of the Cp rings, molecular tilts, and displacements of the Fe2+ cations, as well as the CH···π bonds in the crystal environment, are modulated. These geometric changes combine into the FeCp2 bending distortion, breaking the 5-fold symmetry and generating waves of molecular dipole moments with their amplitudes approaching 4 × 10-30 C·m.

Structural-morphological features and crystallization environment of quartz in shungite rocks of the Onega basin

The article reports the results of a study of quartz in shungite rocks of the Shunga, Zazhogino and Maksovo deposits in the Onega Paleoproterozoic Basin located in the Karelian Craton in the southeastern part of the Baltic Shield. Silica is one of the main components of shungite rocks (Corg 35–80 %) and lydites (Corg up to 5 %), in which it forms two morphological types: epigenetic vein quartz and authigenic quartz. The rocks retain signs of delayed diagenesis of organic and siliceous matter: high dispersion of mineral segregations, dyscrystalline mineral matter, globular and other metacolloidal forms of segregations, which indicates the colloidal origin of authigenic quartz. The values of the (O/Si)at ratio were determined for morphologically different segregations of quartz in shungite rocks. The results of the study suggest that the structural features of authigenic quartz arose during the early stages of lithogenesis in the context of active interaction with organic matter. Most likely, the organic matter partially or fully retained its bondage to the siliceous matter of shungite rocks in the process of catagenetic transformations.

Hirshfeld Atom Refinement of Metal-Organic Complexes: Treatment of Hydrogen Atoms Bonded to Transition Metals.

Hydrogen positions in hydrides play a key role in hydrogen storage materials and high-temperature superconductors. Our recently published study of five crystal structures of transition-metal-bound hydride complexes showed that using aspherical atomic scattering factors for Hirshfeld atom refinement (HAR) resulted in a systematic elongation of metal-hydrogen bonds compared to using spherical scattering factors with the Independent Atom Model (IAM). Even though only standard-resolution X-ray data was used, for the highest-quality data, we obtained excellent agreement between the X-ray and the neutron-derived bond lengths. We present an extended version of this study including 10 crystal structures of metal-organic complexes containing hydrogen atoms bonded to transition-metal atoms for which both X-ray and neutron data are available. The neutron structures were used as a benchmark, and the X-ray structures were refined by applying Hirshfeld atom refinement using various basis sets and DFT functionals in order to investigate the influence of the technical aspects on the length of metal-hydrogen bonds. The result of including relativistic effects in the Hamiltonian and using a cluster of multipoles simulating interactions with a crystal environment during wave function calculations was examined. The effect of the data quality on the final result was also evaluated. The study confirms that a high quality of experimental data is the key factor allowing us to obtain significant improvement in transition metal (TM)-hydrogen bond lengths from HAR in comparison with the IAM. Individual adjustments and better choices of the basis set can improve hydrogen positions. Average differences between TM-H bond lengths obtained with various DFT functionals upon including relativistic effects or between double-ζ and triple-ζ basis sets were not statistically significant. However, if all bonds formed by H atoms were considered, significant differences caused by different refinement strategies were observed. Finally, we examined the refinement of atomic thermal motions. Anisotropic refinement of hydrogen thermal motions with HAR was feasible only in some cases, and isotropically refined hydrogen thermal motions were in similar agreement with neutron values whether obtained with HAR or with the IAM.

An in-solution snapshot of SARS-COV-2 main protease maturation process and inhibition

The main protease from SARS-CoV-2 (Mpro) is responsible for cleavage of the viral polyprotein. Mpro self-processing is called maturation, and it is crucial for enzyme dimerization and activity. Here we use C145S Mpro to study the structure and dynamics of N-terminal cleavage in solution. Native mass spectroscopy analysis shows that mixed oligomeric states are composed of cleaved and uncleaved particles, indicating that N-terminal processing is not critical for dimerization. A 3.5 Å cryo-EM structure provides details of Mpro N-terminal cleavage outside the constrains of crystal environment. We show that different classes of inhibitors shift the balance between oligomeric states. While non-covalent inhibitor MAT-POS-e194df51-1 prevents dimerization, the covalent inhibitor nirmatrelvir induces the conversion of monomers into dimers, even with intact N-termini. Our data indicates that the Mpro dimerization is triggered by induced fit due to covalent linkage during substrate processing rather than the N-terminal processing.

Ratiometric mechanoluminescence in LiSrPO4:Eu2+/Eu3+ for stress sensing: Dopant concentration dependent sensitivity

Ratiometric mechanoluminescence (ML) has been recently proposed for stress-sensing, which is regarded to be superior to the traditional ML-intensity based sensing route in terms of accuracy and cycle stability. The dual-activator strategy to realize the ratiometric ML takes advantage of instantaneous change of local crystal field environment induced by stress, where the structural characteristics of host are supposed to play major role. Herein, LiSrPO4:Eu2+/Eu3+ phosphors have been explored to realize the ratiometric ML, with the focus on the influence of Eu dopant concentration on the sensitivity of the stress-dependent ratiometric ML. The dependence between the dopant concentration and sensitivity can be interpreted in terms of host phase structure evolution with dopant concentration.

Influence of Ag-doping on the performance of Cu2ZnSnS4 solar cells

We report an improvement in Cu2ZnSnS4 (CZTS) solar cell efficiency with Ag-doping. The highest efficiency obtained for the fabricated CZTS solar cells was 5.84% and that for Ag-doped (ACZTS) cell efficiency was 6.66% without anti-reflection coating. The precursor film was prepared by co-sputtering of copper, tin sulfide (SnS), and zinc sulfide (ZnS) targets on a molybdenum (Mo) coated glass substrate. For the ACZTS, a thin layer of Ag (∼5 nm) was thermally evaporated on top of the CZTS precursor before annealing in an H2S/N2 environment for crystallization. X-ray diffraction (XRD) patterns of both films showed Kesterite phase. Scanning electron microscopy (SEM) imaging showed that Ag-doping increased grain size and lowered porosity. Energy-dispersive X-ray spectroscopy (EDS) indicated that the ACZTS film was able to prevent some Sn loss compared to bare CZTS. Current Density – Voltage (J-V) measurements showed an improved efficiency for ACZTS was mostly due to increase in short-circuit current density (Jsc), while open circuit voltage (Voc) improved slightly. The solar cell device with Ag-doping also exhibited lower series resistance and higher shunt resistance (Rsh). The lower series resistance is attributed to the suppression of MoS2 formation for ACZTS film, which was confirmed by Raman spectra. The optical band gaps for both CZTS and ACZTS films were measured to be 1.525 eV. Capacitance-Voltage (C-V) measurement showed that built-in voltage (Vbi) for CZTS and ACZTS were 0.75 V and 0.70 V, respectively. The Voc of the ACZTS solar cell being closer to the built-in voltage indicated reduction in defects after Ag-doping.

The effect of crystal composition and environment on the color Doppler ultrasound twinkling artifact

Objective. Pathological mineralizations form throughout the body and can be difficult to detect using conventional imaging methods. Color Doppler ultrasound twinkling highlights ∼60% of kidney stones with a rapid color shift and is theorized to arise from crevice microbubbles as twinkling disappears on kidney stones at elevated pressures and scratched acrylic balls in ethanol. Twinkling also sometimes appears on other pathological mineralizations; however, it is unclear whether the etiology of twinkling is the same as for kidney stones. Approach. In this study, five cholesterol, calcium phosphate, and uric acid crystals were grown in vitro and imaged in Doppler mode with a research ultrasound system and L7-4 transducer in water. To evaluate the influence of pressure on twinkling, the same crystals were imaged in a high-pressure chamber. Then, the effect of surface tension on twinkling was evaluated by imaging crystals in different concentrations of surfactant (1%, 2%, 3%, 4%) and ethanol (10%, 30%, 50%, 70%), artificial urine, bovine blood, and a tissue-mimicking phantom. Main results. Results showed that all crystals twinkled in water, with cholesterol twinkling significantly more than calcium phosphate and uric acid. When the ambient pressure was increased, twinkling disappeared for all tested crystals when pressures reached 7 MPa (absolute) and reappeared when returned to ambient pressure (0.1 MPa). Similarly, twinkling across all crystals decreased with surface tension when imaged in the surfactant and ethanol (statistically significant when surface tension <22 mN m−1) and decreased in blood (surface tension = 52.7 mN m−1) but was unaffected by artificial urine (similar surface tension to water). In the tissue-mimicking phantom, twinkling increased for cholesterol and calcium phosphate crystals with no change observed in uric acid crystals. Significance. Overall, these results support the theory that bubbles are present on crystals and cause twinkling, which could be leveraged to improve twinkling for the detection of other pathological mineralizations.

Aggregation‐Induced Emission in a Flexible Phosphine Oxide and its Zn(II) Complexes—A Simple Approach to Blue Luminescent Materials

AbstractEasily accessible blue‐emitting materials are in the focus of ongoing research, as they still lack the efficiency and lifetime of their red and green counterparts. The new multidentate phosphine oxide ligands and two respective ZnCl2 complexes presented here combine a straightforward synthesis with high yields and show interesting luminescent properties. The free ligand exhibits blue luminescence in the crystalline state, but not in amorphous films or diluted solution. In contrast, the Zn(II) complexes shows intense blue luminescence in the crystalline state as well as in amorphous thin films and in solution. Fluorescence lifetime imaging microscopy measurements show luminescence lifetimes of 3–6 ns indicative of fluorescence. By combining the experimental data with quantum chemical calculations, we propose a model where the conformation of the molecule is restricted, either via the crystal environment, aggregation, or the steric fixation by the coordinating central atom, blocking the nonradiative relaxation from the excited into the ground electronic state. However, this nonradiative relaxation is still possible in the gas phase via elongation of a PC bond. These results may provide a general mechanism to explain the luminescence properties in a whole class of organic phosphine oxides.

Spontaneous Anomalous Hall Effect Arising from an Unconventional Compensated Magnetic Phase in a Semiconductor.

The anomalous Hall effect, commonly observed in metallic magnets, has been established to originate from the time-reversal symmetry breaking by an internal macroscopic magnetization in ferromagnets or by a noncollinear magnetic order. Here we observe a spontaneous anomalous Hall signal in the absence of an external magnetic field in an epitaxial film of MnTe, which is a semiconductor with a collinear antiparallel magnetic ordering of Mn moments and a vanishing net magnetization. The anomalous Hall effect arises from an unconventional phase with strong time-reversal symmetry breaking and alternating spin polarization in real-space crystal structure and momentum-space electronic structure. The anisotropic crystal environment of magnetic Mn atoms due to the nonmagnetic Te atoms is essential for establishing the unconventional phase and generating the anomalous Hall effect.

The Cambridge structural database (CSD): important resources for teaching concepts in structural chemistry and intermolecular interactions

Abstract The Cambridge Structural Database (CSD) is a repository of all published organic and metal-organic crystal structures of small molecules. These compounds have been crystallized under different conditions and have variable bond parameters and molecular landscapes. Entries in the database therefore serve as real models that can be used to illustrate structural properties such as bond angles, bond distances, torsion angles and other intra- and intermolecular interactions. This paper illustrates how the CSD programs ConQuest and Mercury can be used to search the database for 3D molecular structures to teach concepts such as molecular geometry, symmetry and group theory, organometallic chemistry and intermolecular interactions involving hydrogen bonding and Full Interaction Maps (FIMs) to explore molecular landscapes for halogen bond interactions. Results obtained from these studies are beneficial to understand and predict crystal properties as well as the structural properties of molecules and ions in crystal environments.

Morphology controllable BaNbF5.5(OH)1.5:Mn4+ red phosphor with strong zero phonon line for WLED application

A hydroxy fluoride red phosphor BaNbF5.5(OH)1.5:Mn4+ with dual morphology was designed and manufactured by co-precipitation strategy. The crystal phase structure, controlled morphology and photoluminescence performances were systematically investigated. The Mn4+ non-equivalent doped hydroxy fluoride phosphor has similar luminescence performance to fluoride phosphors, and it is worth noting that it presents a very strong zero phonon line (ZPL) at ∼629 nm at blue light excitation and has high color purity (98.5%). Crystal field intensity (Dq), Racah parameters (B and C) and nephelauxetic effect ratio parameter β1 of the sample were calculated and analyzed, the results indicate that the BaNbF5.5(OH)1.5 matrix provides a strong crystal field environment for Mn4+. The effects of the experimental conditions on the morphology of the phosphors were analyzed, and optimal synthetic conditions were determined. Because of the short fluorescence decay lifetime (τ < 4 ms), this red phosphor may be a prospective red emitting candidate for backlight displays. Moreover, the as-prepared BaNbF5.5(OH)1.5:Mn4+ red phosphor possesses distinguished UV light-induced stability. Thermal stability and hydrophobic stability of the phosphor were analyzed. Thanks to the strong ZPL, WLED device prepared with this phosphor can produce warm white light and show remarkable photoelectric properties, with a color rendering index (CRI, Ra) of up to 92.5 and a correlated color temperature (CCT, Tc) as low as 3944 K. The results indicate that the red phosphor BaNbF5.5(OH)1.5:Mn4+ has application possibilities in WLED illumination and display backlighting.

Hierarchical Mapping for Efficient Simulation of Strong System-Environment Interactions.

Quantum dynamics (QD) simulation is a powerful tool for interpreting ultrafast spectroscopy experiments and unraveling their microscopic mechanism in out-of-equilibrium excited state behaviors in various chemical, biological, and material systems. Although state-of-the-art numerical QD approaches such as the time-dependent density matrix renormalization group (TD-DMRG) already greatly extended the solvable system size of general linearly coupled exciton-phonon models with up to a few hundred phonon modes, the accurate simulation of larger system sizes or strong system-environment interactions is still computationally highly challenging. Based on quantum information theory (QIT), in this work, we realize that only a small number of effective phonon modes couple to the excitonic system directly regardless of a large or even infinite number of modes in the condensed phase environment. On top of the identified small number of direct effective modes, we propose a hierarchical mapping (HM) approach through performing block Lanczos transformations on the remaining indirect modes, which transforms the Hamiltonian matrix to a nearly block-tridiagonal form and eliminates the long-range interactions. Numerical tests on model spin-boson systems and realistic singlet fission models in a rubrene crystal environment with up to 7000 modes and strong system-environment interactions indicate HM can reduce the system size by 1-2 orders of magnitude and accelerate the calculation by ∼80% without losing accuracy.

On the nature of inter-anion coinage bonds.

To explore the binding energy profiles and elucidate the bonding nature in counter-intuitive anion⋯anion coinage bonds (CiBs), thirty-one complexes were constructed, and the inter-anion CiBs were studied theoretically. The metastability was evidenced by the characteristic potential wells in six cases, demonstrating that anions [Au(CN)4]-, [Ag(CN)2]- and [AuO]- are appropriate building blocks for CiBs. The kinetic stability was further supported by ab initio molecular dynamics (AIMD) simulations and the analyses based on the local vibrational mode and quantum theory of atoms in molecules (QTAIM) methods. The anion⋯anion CiBs in the dimers of [AuCl4]- and [Au(CN)4]- previously observed in condensed phases were confirmed to be thoroughly repulsive under vacuum, but turned attractive in the crystal environment which was simulated using the solvation model based on density (SMD). However, the intrinsic strength of the inter-anion bonding is barely variated by the environment, as it is the combination of the inter-anion interaction and the environment effect that stabilizes the anion pairs. The block-localized wavefunction (BLW) method and its corresponding energy decomposition (BLW-ED) approach were further employed aiming at a chemically meaningful explanation for these counterintuitive phenomena. By inspecting the profiles of energy components, we identified the vital distinction between inter-anion CiBs and conventional non-covalent interactions lying in the electrostatic interaction, which variates nonmonotonically in the inter-anion complexes. The electrostatic interaction also dominates the depth of potential wells, which is commonly used to evaluate the kinetic stability, while Pauli exchange repulsion is the most repulsive factor preventing the formation of anion adducts. The importance of the Pauli exchange repulsion was further highlighted by comparing cases with and without metastability, in which the absence of a potential well is solely caused by the enhancement of the Pauli exchange repulsion.

Spectrally tunable near-infrared photoluminescence in MP3O9:Cr3+ (M = Al, Ga, In) phosphate phosphors.

Modulation of the octahedral crystal field environment of Cr3+ is an effective approach to achieve tunable emission. Here, we prepared a series of broadband MP3O9:Cr3+ (M = Al, Ga, In) near-infrared (NIR) phosphors, and cubic AlP3O9:Cr3+ (APO-c:Cr3+) and monoclinic AlP3O9:Cr3+ (APO-m:Cr3+) phosphors were prepared by controlling the synthesis temperature. The emission wavelength was tuned from 787 nm for APO-c:Cr3+ to 894 nm for monoclinic InP3O9:Cr3+ (IPO:Cr3+) by regulating the M ion and reducing the crystal field intensity. Excitingly, the MP3O9:Cr3+ (M = Al, Ga, In) family shows excellent thermal stability; the emission intensity of APO-c:Cr3+, APO-m:Cr3+ and monoclinic GaP3O9:Cr3+ (GPO:Cr3+) can still maintain 95.6%, 86% and 86% of that at room temperature when heating to 423 K, respectively. An NIR LED device was prepared by incorporating GPO:Cr3+ and a blue light LED, demonstrating the potential application in night vision and non-destructive testing.

Crystal field optimization and fluorescence enhancement of a Mn4+-doped fluoride red phosphor with excellent stability induced by double-site metal ion replacement for warm WLED.

The effective double-site metal ion replacement strategy was adopted to optimize the crystal field environment of a Mn4+-activated fluoride phosphor. In this study, a series of K2yBa1-ySi1-xGexF6:Mn4+ phosphors with optimized fluorescence intensity, excellent water resistance, and outstanding thermal stability was synthesized. The composition adjustment includes two different types of ion substitution based on the BaSiF6:Mn4+ red phosphor: [Ge4+ → Si4+] and [K+ → Ba2+]. X-ray diffraction and theoretical analysis revealed that Ge4+ and K+ could be successfully introduced into BaSiF6:Mn4+ to form new solid solution K2yBa1-ySi1-xGexF6:Mn4+ phosphors. The emission intensity enhancement and slight wavelength shift were detected in different cation replacement procedures. Furthermore, K0.6Ba0.7Si0.5Ge0.5F6:Mn4+ with superior color stability performance possessed a negative thermal quenching phenomenon. Excellent water resistance was also found, which was more reliable than K2SiF6:Mn4+ commercial phosphor. A warm WLED with low correlated color temperature (CCT = 4000 K) and high color rendering index (Ra = 90.6) was successfully packaged by using K0.6Ba0.7Si0.5Ge0.5F6:Mn4+ as the red light component, and it also exhibited high stability for different currents. These findings demonstrate that the effective double-site metal ion replacement strategy can open up a new avenue for designing new Mn4+-doped fluoride phosphors to improve the optical properties of WLEDs.

Energy storage and photoluminescence properties of Sm&lt;sup&gt;3+&lt;/sup&gt;-doped 0.94Bi&lt;sub&gt;0.5&lt;/sub&gt;Na&lt;sub&gt;0.5&lt;/sub&gt;TiO&lt;sub&gt;3&lt;/sub&gt;-0.06BaTiO&lt;sub&gt;3&lt;/sub&gt; multifunctional ceramics

In recent years, inorganic multifunctional ferroelectric ceramics have been widely utilized in various fields, including aerospace, optical communication, and capacitors, owing to their high stability, easy synthesis, and flexibility. Rare-earth doped ferroelectric materials hold immense potential as a new type of inorganic multifunctional material. This work focuses on the synthesis of &lt;i&gt;x&lt;/i&gt;%Sm&lt;sup&gt;3+&lt;/sup&gt;-doped 0.94Bi&lt;sub&gt;0.5&lt;/sub&gt;Na&lt;sub&gt;0.5&lt;/sub&gt;TiO&lt;sub&gt;3&lt;/sub&gt;-0.06BaTiO&lt;sub&gt;3&lt;/sub&gt; (BNTBT:&lt;i&gt;x&lt;/i&gt;%Sm&lt;sup&gt;3+&lt;/sup&gt; in short) ceramics by using the conventional solid-state sintering method, aiming to comprehensively investigate their ferroelectric, energy storage, and photoluminescence (PL) properties. The X-ray diffraction analysis reveals that the introduction of Sm&lt;sup&gt;3+&lt;/sup&gt; does not trigger off the appearing of secondary phases or changing of the original perovskite structure. The scanning electron microscope (SEM) images demonstrate that Sm&lt;sup&gt;3+&lt;/sup&gt; incorporation effectively restrains the grain growth in BNTBT, resulting in the average grain size decreasing from 1.16 to 0.95 μm. The reduction in remanent polarization (&lt;i&gt;P&lt;/i&gt;&lt;sub&gt;r&lt;/sub&gt;) and coercive field (&lt;i&gt;E&lt;/i&gt;&lt;sub&gt;c&lt;/sub&gt;) can be attributed to both the grain size refinement and the formation of morphotropic phase boundaries (MPBs). Under an applied field of 60 kV/cm, the maximum value of energy storage density (&lt;i&gt;W&lt;/i&gt;&lt;sub&gt;rec&lt;/sub&gt;) reaches to 0.27 J/cm&lt;sup&gt;3&lt;/sup&gt; at an Sm&lt;sup&gt;3+&lt;/sup&gt; doping concentration of 0.6%. The energy storage efficiency (&lt;i&gt;η&lt;/i&gt;) gradually declines with electric field increasing and stabilizes at approximately 45% for Sm&lt;sup&gt;3+&lt;/sup&gt; doping concentrations exceeding 0.6%. This result can be ascribed to the decrease in Δ&lt;i&gt;P&lt;/i&gt; (&lt;i&gt;P&lt;/i&gt;&lt;sub&gt;max&lt;/sub&gt;&lt;sub&gt; &lt;/sub&gt;– &lt;i&gt;P&lt;/i&gt;&lt;sub&gt;r&lt;/sub&gt;) due to the growth of ferroelectric domains as the electric field increases. Additionally, all Sm&lt;sup&gt;3+&lt;/sup&gt;-doped BNTBT ceramics exhibit outstanding PL performance upon being excited with near-ultraviolet (NUV) light at 408 nm, without peak position shifting. The PL intensity peaks when the Sm&lt;sup&gt;3+&lt;/sup&gt; doping concentration is 1.0%, with a relative change (Δ&lt;i&gt;I/I&lt;/i&gt;) reaching to 700% at 701 nm (&lt;sup&gt;4&lt;/sup&gt;G&lt;sub&gt;5/2&lt;/sub&gt;→&lt;sup&gt;6&lt;/sup&gt;H&lt;sub&gt;11/2&lt;/sub&gt;). However, the relative change in PL intensity is minimum at 562 nm (&lt;sup&gt;4&lt;/sup&gt;G&lt;sub&gt;5/2&lt;/sub&gt;→&lt;sup&gt;6&lt;/sup&gt;H&lt;sub&gt;5/2&lt;/sub&gt;) due to the fact that the &lt;sup&gt;4&lt;/sup&gt;G&lt;sub&gt;5/2&lt;/sub&gt;→&lt;sup&gt;6&lt;/sup&gt;H&lt;sub&gt;5/2&lt;/sub&gt; transition represents a magnetic dipole transition, and the PL intensity remains relatively stable despite variations in the crystal field environment surrounding Sm&lt;sup&gt;3+&lt;/sup&gt;. Our successful synthesis of this novel ceramic material, endowed with both energy storage and PL properties, offers a promising avenue for developing inorganic multifunctional materials. The Sm&lt;sup&gt;3+&lt;/sup&gt;-doped BNTBT ceramics hold considerable potential applications in optical memory and multifunctional capacitors.