Efficient Luminescent Materials Research Articles

Binary-amplifying electrochemiluminescence sensor for sensitive assay of catechol and luteolin based on HKUST-1 derived CuO nanoneedles as a novel luminophore

Herein, a highly novel and effective electrochemiluminescence (ECL) sensor based on metal-organic framework (MOF, HKUST-1) derived CuO nanoneedles (HKUST-1 derived CuO NNs), gold nanoparticles (AuNPs) and TiO2 was developed for ultrasensitive detection of catechol and luteolin. The HKUST-1 derived CuO NNs were employed as luminophore for the first time, which were successfully fabricated by using HKUST-1 as precursor. The results revealed that the HKUST-1 derived CuO NNs exhibit excellent ECL activity ascribed to its abundant active site and the high specific surface area, thus obviously promoting the separation and transfer of charge and further improving the current density of ECL sensor. To binary-amplify the signal of the ECL sensor, the AuNPs and TiO2 nano-materials with good biocompatibility, great electron transport efficiency and high catalytic activity were used as co-reaction accelerators in the ECL process. Dependent on the above brilliant strategy, the proposed ECL sensor achieved wide linear ranges from 3 × 10−9 – 1 × 10−4 M for catechol and 1 × 10−8 – 2 × 10−4 M for luteolin, with the detection limits of 1.5 × 10−9 M for catechol and 5.3 × 10−9 M for luteolin, respectively. Furthermore, the ECL sensor exhibited outstanding selectivity, repeatability, stability and obtained great feedback on determination of catechol and luteolin in actual samples. The method not only filled a gap in the ECL application of MOF-derived materials but also provided a novel sight for design other highly efficient luminescent materials.

Achieving Record External Quantum Efficiency of 11.5 % in Solution-Processable Deep-Blue Organic Light-Emitting Diodes Utilizing Hot Exciton Mechanism.

High performance solution-processable deep-blue emitters with a Commission International de l'Eclairage (CIE) coordinate of CIEy≤0.08 are highly desired in ultrahigh-definition display. Although, deep-blue materials with hybridized local and charge-transfer (HLCT) excited-state feature are promising candidates, their rigidity and planar molecular structures limit their application in solution-processing technique. Herein, four novel deep-blue solution-processable HLCT emitters were first proposed by attaching rigid imide aliphatic rings as functional units onto the HLCT emitting core. The functional units not only improve solubility, enhance thermal properties and morphological stability of the emitting core, but also promote photoluminescence efficiency, balance charge carrier transport, and inhibit aggregation-caused quenching effect due to the weak electron-withdrawing property as well as steric hindrance. The corresponding solution-processable organic light-emitting diodes (OLEDs) substantiate an unprecedented maximum external quantum efficiency (EQEmax) of 11.5 % with an emission peak at 456 nm and excellent colour purity (full width at half maximum=56 nm and CIEy=0.09). These efficiencies represent the state-of-the-art device performance among the solution-processable blue OLEDs based on the "hot exciton" mechanism. This simple strategy opens up a new avenue for designing highly efficient solution-processable deep-blue organic luminescent materials.

Chiral Linker Installation in a Metal-Organic Framework for Enantioselective Luminescent Sensing.

Linker installation is a potent strategy for integrating specific properties and functionalities into metal-organic frameworks (MOFs). This method enhances the structural diversity of frameworks and enables the precise construction of robust structures, complementing the conventional postsynthetic modification approaches, by fully leveraging open metal sites and active organic linkers at targeting locations. Herein, we demonstrated an insertion of a d-camphorate linker into a flexible Zr-based MOF, PCN-700, through linker installation. The resultant homochiral MOF not only exhibits remarkable stability but also functions as a highly efficient luminescent material for enantioselective sensing. Competitive absorption and energy/electron transfer processes contribute to the sensing performance, while the difference in binding affinities dominates the enantioselectivity. This work presents a straightforward route to crafting stable homochiral MOFs for enantioselective sensing.

Manipulating noncovalent conformational lock via side‐chain engineering for luminescence at aggregate level

AbstractThe unfavorable photochemical processes at the molecular level have become a barrier limiting the use of aromatic amides as high‐performance luminescent materials. Herein, we propose a reliable strategy for manipulating noncovalent conformational lock (NCL) via side‐chain engineering to burst out eye‐catching luminescence at the aggregate level. Contrary to the invisible emission in dilute solutions, dyad OO with a three‐centered H‐bond gave the wondrous crystallization‐induced emission with a quantum yield of 66.8% and clusterization‐triggered emission, which were much brighter than those of isomers. Theoretical calculations demonstrate that crystallization‐induced planarized intramolecular charge transfer (PICT), conformation rigidification, and through‐space conjugation (TSC) are responsible for aggregate‐state luminescence. Robust NCL composed of intramolecular N‐H···O interactions could boost molecular rigidity and planarity, thus greatly facilitating PICT and TSC. This study would inspire researchers to design efficient luminescent materials at the aggregate level via rational conformational control.

Modulation of trap distribution by optimizing Mn2+ doping in CsCdCl3 crystals toward enhanced afterglow performance

Exploring efficient and stable long-persistent luminescence (LPL) materials is of great value for promoting their advanced applications. Here, the metal halide CsCdCl3:Mn2+ crystals with tunable afterglow properties and good stability were grown by a facile solution method. Upon ultraviolet excitation, CsCdCl3:Mn2+ crystals exhibited a bright orange emission at 590 nm from the d–d transition of Mn2+ ions. Mn2+ doping concentrations matter for the LPL performance. By optimizing the doping amount of Mn2+, an enhanced afterglow duration up to 12 000 s was achieved, compared with undoped sample, originating from a trap redistribution. The deep traps in CsCdCl3:0.1Mn2+ crystal that provide little contribution to the LPL at room temperature shifted to shallow levels, thus synergistically enhancing the afterglow intensity and duration. Based on the variable afterglow durations by tuning Mn2+ doping concentrations, a multi-dimensional information storage encryption model was designed. This work gives deep understanding in doping effect on the afterglow and provides examples for the development of multi-dimensional information encryption.

Batch preparation process of composite materials of quantum dot glass and polystyrene used in backlight displays

All-inorganic CsPbX3 quantum dots (X = Cl, Br, or I) are regarded as a new generation of efficient luminescent materials for displays and solid-state lighting due to their excellent optoelectronic properties. However, the poor stability of CsPbX3 quantum dots severely hampers their commercial applications. Currently, the in-situ growth of CsPbX3 quantum dots in amorphous glass has emerged as a crucial approach to significantly enhance their stability. This study successfully synthesized large-scale CsPbBr3@glass materials using a one-step self-crystallization method involving melting, quenching, and heat treatment. CsPbBr3@glass was blended with polystyrene (PS) through melt blending and extrusion, resulting in the fabrication of a CsPbBr3@glass@PS film. By controlling the content of quantum dot glass in polystyrene and adjusting the film's thickness, a green light film with color coordinates (0.1629, 0.7759) and a Full Width Half Maximum (FWHM) of 19.78 nm was achieved. The film produced through this process demonstrated exceptional stability, retaining 90% of its luminous intensity after 1000 h of rigorous aging experiments. Furthermore, when combined with potassium fluorosilicate composite polystyrene film and a blue light chip, a 7-inch LCD display with a color gamut of 135.8% of NTSC 1953 and 92.8% of Rec. 2020 was successfully assembled. This research holds significant reference value for the commercial application of quantum dot glass.

Enhanced Efficiency, Broadened Excitation, and Tailored Er3+ Luminescence Triggered by Te4+ Codoping in Cs2NaYbCl6 Crystals for Multifunctional Applications.

The quest for efficient and tunable luminescent materials has been at the forefront of research in the fields of chemistry and materials science. This work delves into the investigation of the luminescence properties of Er3+ ions triggered by 1% Te4+ in the environmentally benign perovskite Cs2NaYbCl6 (CNYC) crystals, aiming to enhance their efficiency and tune the luminescence color. The ratio of the green (2H11/2, 4S3/2-4I15/2) to red (4F9/2-4I15/2) emissions of Er3+ can be freely tunable by varying the concentration of Er3+ and producing the defects induced by codoping Te4+. The calculations reveal that the multiexcitonic excitations of Er3+ stem from f-f (4I15/2-4G11/2, 2H9/2) rather than d-f transitions. The broadened excitation, tuning of color, and enhancement of efficiency achieved in the luminescence perovskite crystals Cs2NaYbCl6:Te4+, Er3+ (CNYC:Te4+,Er3+) presents promising opportunities for the development of advanced optoelectronic devices with superior performance. Moreover, our investigation demonstrates the tunable luminescence response of CNYC:Er3+ to temperature variations, offering potential applications in temperature sensing.

Poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) modified metal-organic frameworks boosting carbon dots electrochemiluminescence emission for sensitive miRNA detection

Highly efficient luminescent materials play an important role in electrochemiluminescence (ECL) biosensing systems. Herein, the poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) modified carbon dots (CDs)/zeolitic imidazolate framework-8 (ZIF-8) compositing metal-organic frameworks (MOFs) materials with excellent luminescence performance were prepared as the ECL emitters for biosensing application. In this novel ternary composites, CDs were used as emitters, ZIF-8 was used as a carrier, and the luminescent performance was finally improved by introducing PEDOT:PSS to improve the conductivity of the nanomaterials. As a result, CDs/PEDOT:PSS/ZIF-8 exhibited an approximately 8 times ECL intensity compared to CDs alone. By further modifying with AuNPs, the enhancement factor reached ≈10 in reference to the individual CDs. After combining with a DNAzyme-based two-cycle target amplification principle, an ECL biosensor was constructed to achieve high-sensitivity detection of miRNA-21 with a detection limit of 50 aM. The biosensor also demonstrated desirable selectivity, excellent stability, and quantitative ability for human serum target detection. Overall, these findings not only provide a promising pathway for high luminous efficiency ECL emitters synthesis, but also provide a platform for ultrasensitive miRNA sensing.

A highly efficient lanthanide coordination polymer luminescent material for the multi-task detection of environmental pollutants.

It is challenging to explore novel-structure lanthanide coordination polymers (Ln-CPs) for sensing environmental pollutants. Herein, we designed and synthesized an organic bridging linker 3-(carboxymethoxy)-1-(carboxymethyl) pyrazole-4-carboxylic acid (H3ccpc), and then successfully prepared and characterized a novel Ln-CP, namely [Tb2(ccpc)2(H2O)6]·1.5H2O (ccpcTb). Structural analysis indicates that ccpcTb exhibits a two-dimensional structure, in which Tb ions are in an eight-coordinated environment. The photoluminescence performance of ccpcTb was discussed in detail. The ccpcTb displays bright green luminescence and behaves as a multi-responsive luminescent sensor toward Fe3+ ions, Cr2O72- ions and 2,4,6-trinitrophenol with high selectivity and low detection limits. Furthermore, the possible luminescence sensing mechanisms have been addressed in detail. The luminescence quenching mechanism of sensing Fe3+ and Cr2O72- is attributed to the energy competitive absorption, while that of sensing TNP is due to the synergistic effect of energy competitive absorption and photo-induced electron transfer.

Exploring 0D lead-free metal halide with highly efficient blue light emission and high-sensitivity photodetection.

Environmentally friendly and highly efficient blue luminescent materials are an unremitting pursuit in the optoelectronic field. Herein, we assembled a new 0D lead-free metal halide of (F-PPA)ZnBr4, which exhibits narrow blue light emission with a remarkable PLQY of 50.15%, high stability and high detection sensitivity toward UV light. These results indicate the potential for the application of low-dimensional zinc-based halides in multiple optoelectronic devices.

Effects of substitution and conjugation on photophysical properties of ESIPT-based fluorophores with the core of 4-aminophthalimide

4-Aminophthalimide is a highly fluorescent signaling unit with excellent photophysical properties and wide application foregrounds. Based on this, a range of theoretical investigations are conducted on the fluorescent probe (E)-5-((2-hydroxybenzylidene) amino) isoindoline-1, 3-dione (HID) with the core of 4-aminophthalimide using density functional theory (DFT) and time-containing density functional theory (TD-DFT) methods in this paper. The optimized configurations, vertical excitation and emission energies, electronic characteristics and excited-state intramolecular proton transfer (ESIPT) behaviors of the probe HID are discussed in detail. Furthermore, to enhance the luminescent properties of HID, five novel compounds have been designed based on the structure of HID by introducing amino, methoxy and naphthalene groups (–NH2, –OMe and C10H8). Our work thoroughly explores how the property and position of substituents and conjugation affect photophysical characteristics and ESIPT processes. We find that the ESIPT dynamics can be modulated by the substitution and conjugation effects. Specifically, the introduction of amino and methoxy groups at the ortho-position and the introduction of the naphthalene group promote the ESIPT behavior of HID1, whereas the introduction of amino and methoxy groups at the meta-position exhibits the contrary impact. Therefore, we boldly infer that the introduction of electron-donating groups in the ortho-position and the introduction of the conjugated group make the ESIPT process more effortless to occur, whereas the introduction of substituents with opposing natures in the meta-position makes the ESIPT process more difficult to occur. In addition, the ionization potentials (IP), electron affinities (EA) and reorganization energies (λh and λe) of molecules are calculated to assess their potential as luminescent materials. Our work not only reveals the luminescence and ESIPT mechanism of the probe HID1, but also proposes to modulate the ESIPT process through the substitution and conjugation effects. In particular, the designed molecules have better photoelectric properties as a result of their red-shifted absorption and fluorescence spectra, smaller energy gaps, larger transferred charges and greater charge transferred distances, which offers some valuable ideas for the experimental development of more efficient organic luminescent materials with ESIPT properties.

Polymer crystallization enabled excimer emission in anthracene-appended poly(ʟ-lactide)s

The design and development of solid-state excimer-emitters bear great potential for attaining efficient solid-state luminescent materials. In this study, we have synthesized anthracene-appended poly(ʟ-lactide)s (AAPs) to regulate the arrangement of anthracene moieties by controlling the crystallization and polymorphic form of covalently linked poly(ʟ-lactide) (PLLA). In the high molecular weight AAP, the fluorescence intensity mainly arises from the monomeric anthracene moieties, whereas in the low molecular weight AAP, the excimer emission was observed depending on the structure and morphology of covalently-linked PLLA. The monomeric emission is predominantly observed in amorphous polymer due to the molecular level dispersion of covalently-linked anthracene moieties throughout the polymer matrix. When the polymer was crystallized under different conditions, covalently-linked anthracene moieties were excluded from polymer crystals or crystalline lamellae and are located on the surface or at the interface, which is advantageous for regulating the geometry of anthracene moieties. In the case of single crystals of PLLA, covalently-linked anthracene moieties assemble on the surface and emit mainly in their monomeric state due to the lack of π-stacking. In the melt-crystallized sample (α form), covalently-linked anthracene moieties reside at the interface of crystalline and amorphous domains by either dipolar interactions or π-stacking and fluorescence arising from anthracene excimers and monomers. In the gel state (ε form), only the excimer emission was observed due to the effective interactions between the anthracene moieties in the presence of excess solvent in the amorphous domains. In this way, polymer crystallization played a significant role in determining the arrangement of covalently-linked anthracene moieties in AAP. This study reveals the role of polymer crystallization on the excimer evolution in fluorophore-appended semicrystalline polymers and provides new insight into the design and development of fluorophore-appended polymers for optoelectronic devices.

Excitation wavelength-dependent long-afterglow Sb, Mn-doped CsCdCl3 perovskite for anti-counterfeiting applications

Multi-color fluorescent anti-counterfeiting technology possesses a wide range of application prospects. However, there is still a challenge on the development of new single-component multi-color fluorescent materials related to the excitation wavelength. Herein, we report an efficient multi-peak luminescent material, Sb3+, Mn2+ co-doped CsCdCl3, which emission with a long afterglow is related to the excitation wavelength. There are two independent energy transfer channels of Mn2+ under short- and long-wave excitation. Under 357 nm excitation, dual-emission is observed at 506 and 590 nm attributed to the 3P1–1S0 and 4T1-6A1 transitions of [SbCl6]3- and Mn2+ ions, respectively. Under 254 nm excitation, the microcrystals have orange emission. Excitation wavelength-dependent and tunable dual-emission associated with the host self-captured excitons and [SbCl6]3- to Mn2+ energy transfer. The microcrystal's afterglow time at room temperature is 3500 s, which is attributed to the modulation of the trap for Mn2+. These results indicate that the material has potential applications in the field of multicolor fluorescent anti-counterfeiting.

Tailored Near‐Infrared Luminescent Materials with Fast Reverse Intersystem Crossing for Efficient Deep‐Red/Near‐Infrared Organic Light‐Emitting Diodes with High Efficiencies and Small Roll‐Offs

AbstractRobust organic luminescent materials radiating deep‐red/near‐infrared (DR/NIR) light are highly desired in organic light‐emitting diodes (OLEDs). However, most reported DR/NIR materials show only moderate electroluminescence (EL) efficiencies accompanied by rock‐ribbed efficiency roll‐offs, which immensely limit their practical use in OLEDs. In this work, two tailor‐made NIR luminescent materials with thermally activated delayed fluorescence (TADF) property are developed based on rigid and strong electron‐accepting core of 2,7‐bis(4‐cyanophenyl)dibenzo[a,c]phenazine‐11,12‐dicarbonitrile and electron donors of triphenylamine or N,N‐di([1,1′‐biphenyl]‐4‐yl)phenylamine. They exhibit high photoluminescence quantum yields, fast reverse intersystem crossing processes and large horizontal dipole ratios. Their nondoped OLEDs show NIR lights with maximum external quantum efficiencies (ηext,maxS) of 0.59% at 856 nm and 1.14% at 850 nm. And their doped OLEDs radiate DR to NIR lights (646–737 nm) and attain superb ηext,maxs of up to 30.3% at 646 nm with small efficiency roll‐offs. The state‐of‐the‐art EL performances of both NIR TADF materials demonstrate their high potential as emitters in OLEDs and the insights gained in this work will enlighten the further development of efficient NIR luminescent materials.

Zero-Dimensional Hybrid Antimony Chloride with Near-Unity Broad-Band Orange-Red Emission toward Solid-State Lighting.

Zero-dimensional (0D) hybrid metal halides are attractive owing to their distinctive structure as well as photoluminescence (PL) characteristics. To discover 0D hybrid metal halides with high photoluminescence quantum yield and good stability is of great significance for white light-emitting diodes (LEDs). Herein, a novel hybrid antimony chloride (CTP)2SbCl5 is synthesized, which shows a bright broad-band orange-red emission peaking at 620 nm under the low energy excitation (365 nm), achieving an excellent photoluminescence quantum yield of 96.8%. In addition, (CTP)2SbCl5 shows an additional emission peaking at 470 nm when excited at high energy (323 nm). PL spectra and density functional theory results demonstrate that the observed dual-band emission originates from the singlet and triplet self-trapped excitons confined in isolated [SbCl5]2- square pyramids. Moreover, (CTP)2SbCl5 presents relatively superior air stability, and the PL intensity still maintains 78% of the initial PL intensity when exposed to the air for above 2 weeks. Benefiting from high-efficiency PL emission and good stability of (CTP)2SbCl5, a stable warm white LED device with a 92.3% color rendering index was prepared by coating blue phosphor BaMgAl10O17:Eu2+, green (Sr,Ba)2SiO4:Eu2+, and orange-red (CTP)2SbCl5 on a 365 nm LED chip. This work provides an efficient luminescent material and also demonstrates the potential application of 0D hybrid antimony chloride in solid-state lighting.

Broadband Near-Infrared Emission from 0D Hybrid Copper Halides.

Metal halides have attracted increasing attention owing to their outstanding optoelectronic properties and tunable emission characteristics. Among these, low-dimensional metal halides have emerged as a novel and efficient luminescent material, primarily attributed to their broad spectral emission induced by self-trapped excitons (STEs). However, achieving highly efficient deep red and near-infrared (NIR) emission in metal halides remains a challenge. In this study, we report a novel zero-dimensional (0D) copper-based metal halide [Na2(DMSO)8]Cu4Br6 as the NIR light source, which exhibits a full width at half-maximum (FWHM) of 195 nm peaking at 685 nm, an impressive quantum efficiency of 68% and a large Stokes shift of 299 nm. Through comprehensive spectral analysis and meticulous data calculations, we substantiate that the emission originates from STEs formed within the 0D structure. Furthermore, we demonstrate the potential application of [Na2(DMSO)8]Cu4Br6 as an invisible light source in night vision by combining it with a commercially available 365 nm ultraviolet (UV) chip. This work not only enriches the family of low-dimensional metal halide materials but also inspires the potential of low-dimensional metal halides in night vision applications.

Tunable luminescence spectra of solid solution phosphors Gd3(Sb1-yTay)O7:Bi3+ for ultrahigh color rendering index full-spectrum white light-emitting diodes

The development of efficient luminescent materials that can compensate for the cyan gap is essential for actualizing high-quality full-spectrum white light-emitting diode (wLED) illumination. In this paper, a novel blue-emitting phosphor Gd3SbO7:Bi3+ was synthesized with an emission center located at 449 nm. Based on the cation substitution strategy, the cyan-emitting Gd3TaO7:Bi3+ phosphor is developed by completely replacing Sb5+ ions with Ta5+ ions in Gd3SbO7:Bi3+. Compared with Gd3SbO7:Bi3+, Gd3TaO7:Bi3+ also has an orthorhombic phase with the space group Ccmm, except that its emission wavelength is red-shifted by 45 nm from 449 to 494 nm, and the luminescence color is changed from blue to cyan. Thermal stability measurements demonstrate the negative effect of increasing Ta5+ doping concentration on the thermal stability of Gd3SbO7:Bi3+ phosphors. And a full-spectrum wLED device was fabricated using Gd3SbO7:Bi3+, Gd3TaO7:Bi3+, commercial (Sr, Ba)2SiO4:Eu2+ and CaAlSiN3:Eu2+ phosphors, with an impressive color rendering index (Ra = 94.7, R9 = 93) and suitable correlated color temperature (5832 K). The research results demonstrate the important role of Gd3TaO7:Bi3+ phosphors in compensating the cyan gap, and also provide new insights into the application of cyan phosphors in full-spectrum white light illumination.

A simple strategy for obtaining aggregation-induced delayed fluorescence material achieving nearly 20% external quantum efficiency for non-doped solution-processed OLEDs

The development of efficient non-doped organic luminescent materials is challenging work due to the existence of aggregation-caused quenching (ACQ) effect in most of emitters. Here, 1,10-phenanthroline (Phen) with a rigid structure was selected as acceptor unit, which could well limit intramolecular vibrations and rotations. According to the Ullmann coupling, the twisted tert-butyldiphenylamine-modified carbazole named N3,N3,N6,N6-tetrakis(4-(tert-butyl)phenyl)-9H-carbazole-3,6-diamine (tBuPhACz) was introduced into 2, 9-position of the Phen to afford tBuPhACz-Phen as target material, which not only can limit the π–π stacking of acceptor, but also could obtain the TADF and AIE effects due to the twisted D-A structure. The non-doped neat film of tBuPhACz-Phen shown high photoluminescence quantum yield (PLQY) of 76.5 %. The non-doped solution-processed electroluminescent devices obtained high performance with the maximum external quantum (EQEmax) up to 19.7 %. This result illustrated that the performance of this device is one of the best in the non-doped solution-processed OLEDs.

Drastic Photoemission Color Alternation from a Single Molecule as a Starting Material Introduced in Acid-Treated Zeolites: From Pure Blue to White.

Since high-purity blue- and white-light emitters are an indispensable group of materials for the creation of next-generation optical devices, a number of light-emitting materials have been developed from both inorganic and organic synthetic chemistry. However, these synthetic chemical methods are far from the perspective of green chemistry due to the multistep synthetic process and the use of toxic reagents and elements. Herein, we demonstrate that the introduction of simple unsubstituted anthracenes into zeolite-like pores can create a wide variety of luminescent materials, from ultrapure blue luminescent materials (emission peak at 465 nm with a full width of half-maximum of 8.57 nm) to efficient white luminescent materials [CIE coordination at (0.31, 0.33) with a quantum efficiency of 11.0% under 350 nm excitation light]. The method for rational design of the luminescent materials consists of the following two key strategies: one is molecular orbital confinement of the anthracene molecules in the zeolite nanocavity for regulating the molecular coordination associated with photoexcitation and emission and the other is the interaction of unsubstituted anthracenes with extra-framework aluminum species to stabilize the 2-dehydride anthracene cation in the zeolite cavity.

Comprehensive theoretical studies of Sn and Ti doping induced modulation in electronic and optical properties of Na2ZnP2O7 compounds using GGA + U approach

In this study, we present a comprehensive analysis of the optical properties in Na2ZnP2O7 host matrix doped with Ti and Sn ions. Employing ab-initio density functional theory (DFT) calculations, the influence of dopants on host matrix properties are evaluated. We utilize the GGA functional for structural and energetic insights, while GGA + U is employed to elucidate structural, electronic, and optical characteristics. The feasibility of Ti and Sn doped Na2ZnP2O7 is shown based on the formation energy. Intriguing electronic and optical features emerge within the Na2ZnP2O7 electronic band gap due to Ti and Sn dopants, resulting in the modifications to band structure and dielectric functions. The current investigation highlights Sn-doped Na2ZnP2O7 nonmagnetic nature and Ti-doped Na2ZnP2O7 ferromagnetic character. These findings provide valuable insights into the influence of dopant atoms in diphosphate compounds and offer significant implications for the development of novel and efficient luminescent materials.