Applications In Optoelectronic Devices Research Articles

Doctor Blade Casting of Thin Films Containing Different Concentrated Endemic Plant Extracts: Determination of Structure and Optical Properties

This study provides a thorough properties of the optical analysis of the thin films which produced from Astragalus tokatensis Fisch., Helichrysum noeanum Boiss. and Stachys huber-morathii R. Bhattacharjee extracts. Methanol extracts of plants were obtained via Soxhlet extractor. The highest extract yield (10.10%) was determined in H. noeanum. Doctor blade coating method is used to make thin film layer on glass substrate. The optical behavior of the deposited films is tested by means of he UV-vis-near IR absorbance and transmittance characterization. It is found that the maximum transmittance spectra reaches nearly to a value of 90 % for A. tokatensis sample. Significantly, all the samples display same optical absorbace spectra behavior. Energy band gaps of the films are presented based on Tauc relation and were found to be in the range between 3.68-3.81 eV. Besides, the analysis of functional groups available in the materials is broadly studied by Fourier transform infrared (FT-IR) spectroscopy. FT-IR measurement also confirms that all produced films have carbohydrate pattern. These findings demonstrate a cost-efficient approach for the production of thin films with plant extraction, and open a new perspective on the potential applications of optoelectronic devices.

Arylazopyrazole-modulated stable dual-mode phototransistors.

High-performance organic devices with dynamic and stable modulation are essential for building devices adaptable to the environment. However, the existing reported devices incorporating light-activated units exhibit either limited device stability or subpar optoelectronic properties. Here, we synthesize a new optically tunable polymer dielectric functionalized with photochromic arylazopyrazole units with a cis-isomer half-life of as long as 90 days. On this basis, stable dual-mode organic transistors that can be reversibly modulated are successfully fabricated. The trans-state devices exhibit high carrier mobility reaching 7.4 square centimeters per volt per second and excellent optical figures of merit, whereas the cis-state devices demonstrate stable but starkly different optoelectronic performance. Furthermore, optical image sensors are prepared with regulatable nonvolatile memories from 36 hours (cis state) to 108 hours (trans state). The achievement of dynamic light modulation shows remarkable prospects for the intelligent application of organic optoelectronic devices.

Ultranarrow Deep-Blue Luminescence of Perovskite Nanocrystals by A-Site Cation Control.

Metal-halide perovskite nanocrystals (NCs) are one of the most promising emitters for the application of display and nanolight sources. The full width at half-maximum (FWHM) of photoluminescence (PL) emission is essential for color purity, which however remains a difficulty to further reduce the FWHM of the perovskite NCs at room temperature. Here, we show the quasi-sphere perovskite NCs with narrow PL emission at a deep-blue wavelength of ∼430 nm; its PL FWHM reaches ∼11 nm at room temperature, owing to the monodispersion in size distribution as well as the symmetric quasi-sphere morphology of NCs releasing the fine structure splitting-induced inhomogeneous broadening. Through regulating A cations with respect to the ratio of FA (or MA)-to-Cs and Cs-to-Pb, the PL emission of the NCs could be tuned from ∼505 to ∼430 nm combined with varied morphologies from large cube to small quasi-sphere. Such spectroscopic and morphological discrepancies are supposed to be attributed to the different crystalline kinetics that is strongly dependent on the synthetic condition. To be specific, in the case of increasing FA (or MA)-to-Cs, the growth rate of CsPbBr3 and FAPbBr3 (or MAPbBr3) perovskites is determined by the reactivity of transient species, while in the case of decreasing the Cs-to-Pb ratio, the growth rate of perovskites is slowed down by the serious reduction of Cs+ in the precursor. This study provides an effective strategy to adjust the emission across from green to deep-blue color and promotes the perovskite NCs with a narrow FWHM, and tunable PL emission facilitates in application of optoelectronic devices.

Highly Stable Silver Nanowire Plasmonic Electrodes for Flexible Polymer Light-Emitting Devices.

Silver nanowire (AgNW) transparent electrodes are considered as a promising candidate for applications in flexible optoelectronic devices. However, it remains a great challenge to obtain flexible AgNW electrodes with excellent optoelectrical properties and mechanical flexibility. Here, highly stable Ag nanoparticle (AgNP)-enhanced plasmonic AgNW electrodes are demonstrated via the controllable in situ growth of AgNPs at the AgNW junctions and introduction of an l-histidine (l-His) wrapping layer. The flexible transparent electrodes of AgNW-AgNP/l-His possess a low sheet resistance (Rsh) of ∼17.5 Ω sq-1, a high transmittance of ∼92.5% (550 nm), and a robust mechanical stability (100,000 bending cycles). Benefiting from plasmon-coupling effects, flexible polymer light-emitting devices (FPLEDs) with AgNW-AgNP/l-His electrodes present a current efficiency (CE) of ∼14.8 cd A-1 and an external quantum efficiency (EQE) of ∼5.6%, constituting ∼80% and ∼75% increases compared to those of the reference devices with AgNW electrodes, respectively. Additionally, the laminated flexible transparent PLEDs (FT-PLEDs) are demonstrated by integrating polydimethylsiloxane/AgNW-AgNP anodes by a soft lamination process. The FT-PLEDs present a CE of ∼7.1 cd A-1 (cathode side: ∼3.9 cd A-1; anode side: ∼3.2 cd A-1) and an EQE of ∼2.7% (cathode side: ∼1.5%; anode side: ∼1.2%). Furthermore, the FPLEDs and FT-PLEDs exhibit robust mechanical durability, maintaining ∼89% and ∼86% of their initial luminance after 1000 bending cycles at a bending radius of 2 mm, respectively. This work opens up a new avenue for the development of high performance and stable flexible optoelectronic devices.

Insight into Interfacial Heat Transfer of β-Ga2O3/Diamond Heterostructures via the Machine Learning Potential.

β-Ga2O3 is an ultrawide-band gap semiconductor with excellent potential for high-power and ultraviolet optoelectronic device applications. Low thermal conductivity is one of the major obstacles to enable the full performance of β-Ga2O3-based devices. A promising solution for this problem is to integrate β-Ga2O3 with a diamond heat sink. However, the thermal properties of the β-Ga2O3/diamond heterostructures after the interfacial bonding have not been studied extensively, which are influenced by the crystal orientations and interfacial atoms for the β-Ga2O3 and diamond interfaces. In this work, molecular dynamics simulations based on machine learning potential have been adopted to investigate the crystal-orientation-dependent and interfacial-atom-dependent thermal boundary resistance (TBR) of the β-Ga2O3/diamond heterostructure after interfacial bonding. The differences in TBR at different interfaces are explained in detail through the explorations of thermal conductivity value, thermal conductivity spectra, vibration density of states, and interfacial structures. Based on the above explorations, a further understanding of the influence of different crystal orientations and interfacial atoms on the β-Ga2O3/diamond heterostructure was achieved. Finally, insightful optimization strategies have been proposed in the study, which could pave the way for better thermal design and management of β-Ga2O3/diamond heterostructures according to guidance in the selection of the crystal orientations and interfacial atoms of the β-Ga2O3 and diamond interfaces.

Structural and electronic properties of AlGaN nanowires modulated by Al component and sectional size: A first principles study with DFT+U method

AlGaN nanowires have plenty of applications in optoelectronic functional devices. However, the electronic characteristics and stability of AlGaN nanowires are rarely explored, especially for an actual prediction of bandgaps with varying Al components. In this work, we utilize first principles calculation with DFT + U method to study the stability, charge redistribution, band structures, density of states of AlxGa1-xN alloy nanowires with x spanning from 0 to 1. The results indicate that the stability of the nanowire is enhanced with increasing nanowire diameter and Al component. The bond length in the outermost layer, vertical to the specified direction, is stretched as the Al component increases. The bandgap of nanowire is larger than that of bulk phase and the bowing parameter of nanowire is relatively low. According to the analysis of density of states (DOS), the migration of band structures is attributed to N-p states at VBM and Ga-s and Al-p states at CBM. The calculation of Crystal Orbital Hamilton Population (COHP) reveals the variation of bandgap with changing Al component and diameter. According to the analysis of electron density difference and charge transfer, Al atom has a stronger electron negativity and the electron density surrounding Ga is more delocalized compared Al atom. The results obtained in this study is expected to give some guidance for the preparation of optoelectronic devices based on AlGaN nanowires.

Electronic and optical properties of COFs/graphene and COF/hBN heterostructures

Covalent organic frameworks (COFs) are a class of intriguing materials with tunable electronic and optical properties. In this work, we investigate the electronic and optical properties of COFs embedded with hBN and graphene. Our results demonstrate that graphene integration enhances the ultraviolet and visible light absorption of C6N6 and B6O6 monolayers, while charge transfer in all COF/graphene heterostructures leads to the formation of a built-in electric field. Furthermore, we show that incorporating hBN into B6O6 and C6N6 heterostructures enables control of their bandgap through an applied electric field, resulting in a semiconductor-to-metal transition under moderate electric field strengths. Additionally, B6O6/hBN exhibits suitable band edge alignment for photocatalytic water splitting. These findings provide valuable insights into the electronic and optical properties of COF heterostructures and their potential applications in electronic and optoelectronic devices. Our study contributes to ongoing efforts in the design and development of novel COF and 2D material heterostructures for future electronic and photonic applications.

In Situ Synthesis of CsPbX3/Polyacrylonitrile Nanofibers with Water-Stability and Color-Tunability for Anti-Counterfeiting and LEDs.

Inorganic CsPbX3 (X = Cl, Br, I) perovskite quantum dots (PQDs) have attracted widespread attention due to their excellent optical properties and extensive application prospects. However, their inherent structural instability significantly hinders their practical application despite their outstanding optical performance. To enhance stability, an in situ electrospinning strategy was used to synthesize CsPbX3/polyacrylonitrile composite nanofibers. By optimizing process parameters (e.g., halide ratio, electrospinning voltage, and heat treatment temperature), all-inorganic CsPbX3 PQDs have been successfully grown in a polyacrylonitrile (PAN) matrix. During the electrospinning process, the rapid solidification of electrospun fibers not only effectively constrained the formation of large-sized PQDs but also provided effective physical protection for PQDs, resulting in the improvement in the water stability of PQDs by minimizing external environmental interference. Even after storage in water for over 100 days, the PQDs maintained approximately 93.5% of their photoluminescence intensity. Through the adjustment of halogen elements, the as-obtained composite nanofibers exhibited color-tunable luminescence in the visible light region, and based on this, a series of multicolor anti-counterfeiting patterns were fabricated. Additionally, benefiting from the excellent water stability and optical performance, the CsPbBr3/PAN composite film was combined with red-emitting K2SiF6:Mn4+ (KSF) on a blue LED (460 nm), producing a stable and efficient WLED device with a color temperature of around 6000 K and CIE coordinates of (0.318, 0.322). These results provide a general approach to synthesizing PQDs/polymer nanocomposites with excellent water stability and multicolor emission, thereby promoting their practical applications in multifunctional optoelectronic devices and advanced anti-counterfeiting.

Influence of proteins on the dielectric characteristics of 5CB and 8CB liquid crystals

ABSTRACT In this paper, we study the influence of the protein Bovine Serum Albumin (BSA) on the dielectric properties of liquid crystals (LCs) such as 4-cyano-4-pentyl biphenyl (5CB) and Octyl-4-biphenylcarbonitrile (8CB). Studying the effect of proteins on the dielectric properties of LC is essential for both fundamental research and practical applications in material science, biomedical engineering, biotechnology, and optoelectronic devices. It helps understand the protein behaviour on the surface of LCs, which offers an opportunity to develop novel sensing platforms. A polarising optical microscope (POM) was used to examine the correlation between textures formed by LCs interacting with different concentrations of BSA. In the dielectric studies, dielectric parameters such as impedance (Z), real (Z’) and imaginary (Z’’) parts of the impedance, and the tangential loss (tan δ) were measured. The investigation involved analysing relaxation times using the collected data, revealing distinct behaviours between 5CB and 8CB liquid crystals. Bode and Nyquist’s plots were constructed and analysed to investigate the changes LCs undergo while interacting with BSA. An equivalent electrical circuit (EEC) was constructed using Bode and Nyquist data, from which circuit element values were successfully extracted. The results obtained from the POM studies and the interferences drawn from the EIS can help enhance the performance of protein-based liquid crystal devices.

Novel vacancy-ordered RbKGeCl6 and RbKGeBr6 double perovskites for optoelectronic and thermoelectric applications: an ab-initio DFT study

The present study examines the key characteristics of new vacancy-ordered halide double perovskites, RbKGeCl6 and RbKGeBr6, encompassing the elastic, structural, mechanical, optoelectronic, and thermoelectric properties. The Density Functional Theory (DFT) was employed to perform the calculation of the properties, facilitating the evaluation of their potential applications in optoelectronic and thermoelectric devices. The DFT calculation was conducted using the Quantum Espresso package alongside the thermo_pw tool and the BoltzTraP codes. The results revealed that the two proposed compounds possess both chemical and mechanical stability with optimized lattice constants recorded at 10.14 Å and 10.72 Å for RbKGeCl6 and RbKGeBr6, respectively. The evaluation of the elastic properties of the materials suggested reasonably high mechanical moduli of the materials. Based on the calculated electronic properties, the materials are classified as direct gap semiconductors, with energy gap values of 2.11 eV for RbKGeCl6 and 0.80 eV for RbKGeBr6 using the GGA-PBE functional. Furthermore, the use of the SCAN approximation yields more reliable energy gap of 2.51 eV and 1.08 eV for the respective compounds. The materials exhibited a high absorption coefficient and a significantly low reflectivity within the visible-ultraviolet energy spectrum. These findings strongly suggest the promising properties of the materials under study for optoelectronic applications. Furthermore, the calculated thermoelectric properties of the materials, particularly the figure of merit, revealed the materials’ potential use as thermoelectric materials. The calculated figure of merit values of RbKGeCl6 and RbKGeBr6 were found to range from 0.73 to 0.75, respectively, between 300 K and 800 K. Despite being lower, these values are comparable to those of some well-established materials including SiGe alloys (0.95), Bi2Te3 (≈0.90), and PbTe (≈0.80).

Role of passivation ligand in exciton diffusion and emission mechanism of metal halide perovskite nanocrystal solid

Shorter-ligand passivated metal halide perovskite nanocrystal (PNC) solids possess smaller inter-NC edge distance which can potentially activate shorter-range nonradiative routes of energy transfer. However, these PNCs are prone to develop surface defects due to ligand detachment and the photogenerated excitons also have high probability to undergo dissociation. It remains unclear how these factors influence the exciton diffusion and emission mechanism of PNC solids. Herein, we prepare two PNC solids passivated with alkylamine and alkylacid ligands of different chain lengths and investigate the exciton diffusion and emission properties by combining time-resolved photoluminescence (PL) and low temperature PL spectroscopy. Our results show that due to the easy ligand detachment and rich surface defects, no prominent exciton transfer occurs in PNC solid passivated with short ligands, despite of the shorter distance between adjacent PNCs. In comparison, the PNC solid passivated with long ligands shows significant occurrence of exciton diffusion from high energy sites towards low energy sites. Accordingly, the PL spectra of thick PNC solid passivated with different ligands show a strikingly different evolution trend with decreasing temperature: in short ligand passivated PNC solid, an intrinsic emission is observed along with a defect-related emission arising from carrier trapping and subsequent radiative recombination, and both emissions are enhanced at lower temperature; in long ligand passivated PNC solid, high energy emission quenches while low energy emission is strengthened at lower temperature due to enhanced exciton transfer. This work reveals that the exciton diffusion and emission properties of PNC solid is strongly mediated by the passivation ligands, providing important insights for their applications in optoelectronic devices.

Symmetry-Breaking Charge Separation Mediated Triplet Population in a Perylenediimide Trimer at the Single-Molecule Level.

Herein, we demonstrate triplet excited-state population in a conformationally rigid perylenediimide trimer (PDI-T) via intramolecular symmetry-breaking charge separation (SB-CS) at the single-molecule level. The single-molecule fluorescence intensity trajectories of PDI-T in nonpolar polystyrene matrix (ε = 2.60) exhibit prolonged fluorescence with infrequent dark states, representing the triplet and/or the charge transfer states. In contrast, in a poly(vinyl alcohol) matrix (ε = 7.80), erratic blinking dynamics resulting in low photon counts were observed, corroborating the feasibility of charge separation in a polar environment. In agreement with the single-molecule measurements, transient absorption spectroscopy of PDI-T reveals ultrafast SB-CS (τCS < 5 ps) in polar tetrahydrofuran (ε = 7.58) and acetone (ε = 20.70), with the population of the triplet excited-state through charge recombination. The current investigation shows the utility of rigid and weakly coupled molecular constructs in controlling triplet generation and SB-CS for potential applications in optoelectronic devices.

Transition metal ion doped Mg-Zn manganites for optoelectronic device applications

This work aimed at synthesizing Mg0.5Zn0.5Mn1.95(Fe/Co/Ni)0.05O4 nanoparticles using sol–gel auto-combustion method. Structural studies (XRD, Rietveld, Raman) confirmed the tetragonal spinel structure with I41/amd space group and average crystallite size ranged between 18–22.8 nm. The morphologies and compositions of these nanoparticles were studied using SEM and EDX. UV–Vis spectra demonstrated significant enhancement in the absorbance values. The estimated optical band gaps vary between 1.6 to 1.77 eV. Frequency-dependent dielectric and impedance spectroscopic studies (at room temperature) reveal exciting results. Thus, tailoring of dielectric properties and optical band gaps of these transition metals doped Mg-Zn manganite nanoparticles may find potential applications in optoelectronics devices.

Unveiling excitons in two-dimensional -pnictogens.

In this paper, we investigate the optical, electronic, vibrational, and excitonic properties of four two-dimensional -pnictogen materials-nitrogenene, phosphorene, arsenene, and antimonene-via density functional theory calculations and the Bethe-Salpeter equation. These materials possess indirect gaps with significant exciton binding energies, demonstrating isotropic behavior under circular light polarization and anisotropic behavior under linear polarization by absorbing light within the visible solar spectrum (except for nitrogenene). Furthermore, we observed that Raman frequencies red-shift in heavier pnictogen atoms aligning with experimental observations; simultaneously, quasi-particle effects notably influence the linear optical response intensively. These monolayers' excitonic effects lead to optical band gaps optimized for solar energy harvesting, positioning them as promising candidates for advanced optoelectronic device applications.

Effect of cadmium concentration on the structural, morphological, and optical properties of ZnS nanoparticles

The present study is focused on the synthesis and characterization of the Zn1−xCuxS nanoparticles at x = 0, 0.03, 0.05, 0.07 that find application in optoelectronic devices. The synthesized nanoparticles were subjected to various characterizations. From the XRD profile, it was found that Zn1−xCuxS nanoparticles are in a cubic structure. The EDAX spectrum confirms that zinc, sulfur, and cadmium are present in stoichiometric ratios. The FE-SEM and TEM nanographs confirm the formation of spherical-shaped clusters. The crystal structure and texture of the samples were confirmed by SAED patterns. The specific surface area and pore diameter were estimated using a BET surface analyzer. The band gap of the samples was determined using Tauc’s and Cody’s relation, and it decreased as the Cd concentration increased. The Zn1−xCuxS nanoparticles exhibited photoluminescence, and emission peaks were observed in the visible region. The XPS studies confirmed the presence of dopant cadmium in the Cd2+ ions state.

Orientation-Dependent Photoconductivity of Quasi-2D Nanocrystal Self-Assemblies: Face-Down, Edge-Up Versus Randomly Oriented Quantum Wells.

Here, strongly orientation-dependent lateral photoconductivity of a CdSe monolayer colloidal quantum wells (CQWs) possessing short-chain ligands is reported. A controlled liquid-air self-assembly technique is utilized to deliberately engineer the alignments of CQWs into either face-down (FO) or edge-up (EO) orientation on the substrate as opposed to randomly oriented (RO) CQWs prepared by spin-coating. Adapting planar configuration metal-semiconductor-metal (MSM) photodetectors, it is found that lateral conductivity spans ≈2 orders of magnitude depending on the orientation of CQWs in the film in the case of utilizing short ligands. The long native ligands of oleic acid (OA) are exchanged with short-chain ligands of 2-ethylhexane-1-thiol (EHT) to reduce the inter-platelet distance, which significantly improved the photoresponsivity from 4.16, 0.58, and 4.79&amp;#x000A0;mA&amp;#x000A0;W-1 to 528.7, 6.17, and 94.2mAW-1, for the MSM devices prepared with RO, FO, and EO, before and after ligands exchange, respectively. Such CQW orientation control profoundly impacts the photodetector performance also in terms of the detection speed (0.061 s/0.074 s for the FO, 0.048 s/0.060 s for the EO compared to 0.10 s/0.16 s for the RO, for the rise and decay time constants, respectively) and the detectivity (1.7×1010, 2.3×1011, and 7.5×1011 Jones for the FO, EO, and RO devices, respectively) which can be further tailored for the desired optoelectronic device applications. Attributed to charge transportation in colloidal films being proportional to the number of hopping steps, these findings indicate that the solution-processed orientation of CQWs provides the ability to tune the photoconductivity of CQWs with short ligands as another degree of freedom to exploit and engineer their absorptive devices.

Exploring the Post-Annealing Influence on Stannous Oxide Thin Films via Chemical Bath Deposition Technique: Unveiling Structural, Optical, and Electrical Dynamics

Stannous oxide (SnO2) thin films have garnered significant attention for their promising applications in various electronic and optoelectronic devices. In this study, we investigate the impact of post-annealing on the structural, optical, and electrical properties of stannous oxide thin films deposited using the chemical bath deposition (CBD) technique. The thin films were prepared on a Borosilicate glass substrate, followed by a controlled annealing process to enhance their performance. Structural analysis was conducted using techniques such as X-ray diffraction (XRD) to examine the cubic crystalline structure and the crystallite size increase induced by post-annealing. The results revealed alterations in grain size from the SEM and the purity of samples confirmed from EDX results. The optical properties of the Stannous oxide thin films were examined using UV-Vis spectroscopy. The optical absorption and bandgap characteristics were analyzed to understand how post-annealing influences the optical behavior of the thin films. Where the optical absorption was 320nm and the bandgap ranges were 3.86eV to 3.83eV. Furthermore, the electrical properties of the thin films were evaluated semiconducting nature, and conductivity increased with rising post-annealing. The findings from this study contribute to the understanding of the role of post-annealing in tailoring the properties of Stannous oxide thin films. The optimization of structural, optical, and electrical characteristics is crucial for their successful integration into electronic and optoelectronic devices.

Structural, electronic, magnetic and thermodynamic properties of ZrCoTiX (X = Ga and Sn) alloys

Structural, electronic, magnetic, elastic, thermodynamic and optical properties of ZrCoTiX (X = Ga and Sn) alloys have been investigated using density functional theory (DFT) within the full-potential linearized augmented plane wave (FP-LAPW) method. Half-metallic nature of ZrCoTiGa1-ySny (y = 0, 0.25, 0.5, 0.75 and 1) alloys is predicted which justifies their applicability in spintronic devices and the respective magnetic moments are obtained as 1.99, 2.25, 2.51, 2.76 and 3.02 μB/f. u. in accordance with the Slater-Pauling rule. Elastic parameters validated the mechanical and thermodynamic stabilities of these alloys. The Curie temperature (TC) is determined using mean field approximation theory as 516.04 and 941.17 K for ZrCoTiGa and ZrCoTiSn, respectively. The optical properties of these alloys demonstrated their applicability in optoelectronic devices. Moreover, the temperature dependent thermodynamic properties like entropy, heat capacity, thermal expansion, etc. are reported for ZrCoTiGa and ZrCoTiSn in the pressure range 0-40 GPa.

Study on the effects of VO and Hi on the absorption spectrum and conductivity of Ti doped β-Ga2O3

β-Ga2O3 has many excellent properties, but poor electrical conductivity limits its application in optoelectronic devices. At present, some progress has been made in the study of Ti doping on the photoelectric properties of β-Ga2O3. However, few studies on the effects of Ti doping and VO-Hi co-existence on photoelectric properties of β-Ga2O3. Defects (VO) and unintentional impurities (Hi) will inevitably exist during the preparation of β-Ga2O3. Given these problems, the effects of Ti doping and VO-Hi co-existence on photoelectric properties of β-Ga2O3 were studied using first-principles GGA+U method. The electronic structure, dielectric function, absorption spectrum, effective mass, mobility, and conductivity of the system were calculated and analyzed. The results indicate that with the increase of Ti doping concentration, the bandgap of the Ti doped β-Ga2O3 system gradually narrows. Ti doping causes a red shift in the peak of the absorption spectrum and effectively improves the conductivity of the system. The O vacancy reduces the conductivity of the system, while the interstitial H increases the conductivity of the system. Thus, Ti-doped β-Ga2O3 material is helpful for preparing new optoelectronic devices.

Probing optoelectronic and thermoelectric properties of double perovskite halides Li2CuInY6 (Y = Cl, Br, I) for energy conversion applications

Recently, double perovskite halides (DPHs) become crucial due to their potential applications in optoelectronic devices due to their stability, non-toxicity, superior oxidation resistance, high conversion efficiency, and high temperature stability. In the current study, we explored DPHs Li2CuInY6 (Y = Cl, Br, I) employing Wien2k package to analyze the structural stability, optoelectronic and thermoelectric features. The formation energy and Born stability criteria are computed to confirm thermodynamic and structural stability. Studied DPHs have direct bandgaps nature investigated by modified Becke and Johnson (mBJ) potential. Calculated values of bandgap decreases, when replace halide ion from Cl to I, indicate tuning from visible to infrared (IR) region of electromagnetic spectrum. Their band edge tuning across the visible to infrared border is reliant on replacement, which makes them suitable for projects involving opto-electronic devices. Further, optical features are investigated in terms of incident photon energy in order to assess the optical output. Lastly, electronic thermoelectric performance is computed using the figure of merit (ZT) for all DPs. Computed results of direct bandgap and optical behavior show that DP Li2CuInCl6 can be used as photovoltaic devices as compared to DPs Li2CuInBr6 and Li2CuInI6.