Journal of Physics and Chemistry of Solids最新文献

{"title":"Spectroscopic refinement of the Eu3+ ions enriched Alkaline-earth oxyfluoro ternary glasses for enhanced performance of red laser and optoelectronic applications","authors":"T. Gayathri ,&nbsp;G. Muralidharan ,&nbsp;Upendra Kumar Kagola ,&nbsp;Ranjib Kumar Padhi ,&nbsp;P. Matheswaran ,&nbsp;K. Marimuthu","doi":"10.1016/j.jpcs.2025.112746","DOIUrl":"10.1016/j.jpcs.2025.112746","url":null,"abstract":"<div><div>The existing study scrutinizes the luminescence performance of the Eu³⁺ enriched ternary (tri-formers B₂O₃, TeO₂, Bi₂O₃ involved) glasses modified with alkaline-earth elements in the form of oxides and fluorides. The ternary glasses with unique composition 64B₂O₃+15TeO₂ +20Bi₂O₃+1Eu₂O₃ &amp; 44B₂O₃+15TeO₂+20Bi₂O₃+20 M+1Eu₂O₃ (where M = SrO, SrF₂, BaO and BaF₂) have been fabricated adopting melt-quench process. The physical traits were estimated to examine the structural and optical behavior of the glasses. The UV/Vis/NIR optical absorption was investigated to study the 4f−4f electronic transitions in detail and the bonding dynamics were tested through the nephelauxetic effect. The coherent trend Ω₂&gt;Ω₄&gt;Ω₆ observed in all the samples signifies the dominant asymmetric and covalence network amid Eu³⁺ ions and the ligands. Using the PL spectra, the colorimetric studies were carried out to obtain the exact emission totality, and the host sensitive parameters are also estimated to verify the existing nature of the bonding network. To observe the potential candidate for lasing, the radiative parameters were assessed using Judd-Ofelt intensity parameters. The SrF₂ modifier incorporated glass display enhanced values of the radiative parameters which in turn confirms the suitability for red-light emission. Incorporating modifiers into the matrix enhances the radiative emission which in turn establishes the optical applications. The decay analysis revealed insights into the excited-state lifetimes, demonstrating a direct correlation between the Eu³⁺ content and the radiative efficiency of the glasses. The quantum efficiency was observed as 75 % for the Eu:BTSrF glass which signals its aptness for optoelectronics applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112746"},"PeriodicalIF":4.3,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143767902","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Acoustic shock-driven porosity tuning in Strychnos potatorum carbon for advanced supercapacitor applications","authors":"J. Jerries Infanta ,&nbsp;P. Sivaprakash ,&nbsp;C. Jesica Anjeline ,&nbsp;N. Lakshminarasimhan ,&nbsp;S.A.Martin Britto Dhas ,&nbsp;S. Surendhar ,&nbsp;Sonachalam Arumugam ,&nbsp;Ikhyun Kim","doi":"10.1016/j.jpcs.2025.112748","DOIUrl":"10.1016/j.jpcs.2025.112748","url":null,"abstract":"<div><div>The present study investigates the impact of controlled shock waves on developing porous activated carbons (ACs) derived from low-cost <em>Strychnos potatorum</em> (Clearing-Nut) seeds for supercapacitor applications. ACs were synthesized using high-temperature carbonization (HTC) followed by physical activation. Uniquely, the process incorporated controlled dynamic shock waves on SPAC (ambient), SPAC 100, SPAC 200, and SPAC 300 to investigate their influence on the AC properties. Characterization techniques including physicochemical and electrochemical revealed that the application of shock waves significantly enhanced the ACs’ capacitance. Notably, SP-AC200 exhibited the best performance, achieving a specific capacitance of 290 F/g in a three-electrode system with 1 M H₂SO₄ electrolyte. Even in a two-electrode configuration, SPAC200 demonstrated an effective combination of high specific capacitance (118.3 F/g), energy density (23.1 Wh/Kg), and power density (583.09 W/kg). Additionally, SPAC200 displayed potential cyclic stability, retaining over 92.4 % of its capacitance after 10,000 cycles. This study highlights the potential of shock waves as a processing tool for fabricating high-performance supercapacitor electrodes from a sustainable and low-cost source.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"204 ","pages":"Article 112748"},"PeriodicalIF":4.3,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143785440","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of MnOx catalysts via sucrose reduction deposition technique for efficient low-temperature NH3-SCR","authors":"Zhenzhao Pei ,&nbsp;Haiyang Zhao ,&nbsp;Haipeng Wang ,&nbsp;Runkang Dong ,&nbsp;Shu Bu ,&nbsp;Hao Wu ,&nbsp;Lichun Shen","doi":"10.1016/j.jpcs.2025.112742","DOIUrl":"10.1016/j.jpcs.2025.112742","url":null,"abstract":"<div><div>Air pollution is significantly affected by nitrogen oxides (NO_x), and among various denitrification technologies, NH₃-SCR is commonly regarded as the most potent one. In this research, a series of MnO_x-1:a (where a = 1,3,5,10) catalysts were synthesized by controlling the molar ratios of KMnO₄ and sucrose using the sucrose reduction deposition method. Notably, the MnO_x-1:5 catalysts demonstrated excellent N₂ selectivity and nearly 100 % NO_x conversion within the extensive temperature range of 80–200 °C. Furthermore, the catalyst exhibited exceptional resistance to sulfur poisoning, maintaining over 90 % NO_x conversion at 140 °C for more than 5 h with a concentration of 100 ppm SO₂ present. Additionally, at a molar ratio of 1:5 between sucrose and KMnO₄, the catalyst prepared exhibited rich pore structures, which could effectively adsorb the reactive gases and facilitate the SCR reaction process. XPS analysis indicated that the MnO_x-1:5 catalyst has more Mn⁴⁺ and chemisorbed oxygen (O_α), contributing to its enhanced reduction capacity. Moreover, the MnO_x-1:5 catalyst has more acid content, which helps to absorb and activate the reactant molecules thereby facilitating the NH₃-SCR reaction process. Therefore, the MnO_x-1:5 catalyst demonstrates a wide operational temperature range, from 40 to 240 °C, and exhibits exceptional resistance to sulfur poisoning during the NH₃-SCR reaction. The above results offer novel insights for the synthesis process of NH₃-SCR low-temperature catalysts.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112742"},"PeriodicalIF":4.3,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143783079","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and high pressure stability of novel GaGeO3OH compound - Analog of phase egg AlSiO3OH","authors":"A.V. Spivak ,&nbsp;A.V. Iskrina ,&nbsp;T.V. Setkova ,&nbsp;S.S. Khasanov ,&nbsp;A.V. Kuzmin ,&nbsp;E.S. Zakharchenko ,&nbsp;P.S. Kvas ,&nbsp;A.A. Viryus","doi":"10.1016/j.jpcs.2025.112740","DOIUrl":"10.1016/j.jpcs.2025.112740","url":null,"abstract":"<div><div>Gallogermanates have attracted sufficient attention as a high-pressure model of silicate and aluminosilicate due to chemical deformation of the structure. Thus, the GaGeO₃OH compound can be considered as an analog of the phase Egg (AlSiO₃OH), which is known as a possible H₂O reservoir in the deep Earth's interior. We present a complex study (scanning electron microscopy, energy dispersive X-ray spectroscopy, powder X-ray diffraction, and Raman spectroscopy) on the synthetic GaGeO₃OH compound. For the first time, the GaGeO₃OH crystals (up to 10 μm in size) are synthesized at 7 GPa and 1000 °C. The unit cell parameters are: <em>a</em> = 7.5785(1), <em>b</em> = 4.4605(3), <em>c</em> = 7.2469(4) Å, <em>β</em> = 97.519(2) °, <em>V</em> = 242.87(02) ų, space group <em>P</em>2₁/<em>n</em>. Using <em>in situ</em> Raman spectroscopy at high pressures, the dependence of the shift in the position of the main bands of the GaGeO₃OH Raman spectrum on the pressure was established. According to the data of Raman spectroscopy up to ⁓30 GPa, it was revealed that the GaGeO₃OH undergoes the possible structural changes at ⁓4 and ⁓ 14 GPa.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112740"},"PeriodicalIF":4.3,"publicationDate":"2025-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143748003","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Single step electrospun flexible polyacrylonitrile-co-polyethyleneimine nanofibers for simultaneous extraction of Pb, Cd and Cu ions","authors":"Uzma Haseen ,&nbsp;Rais Ahmad Khan ,&nbsp;Bon Heun Koo","doi":"10.1016/j.jpcs.2025.112736","DOIUrl":"10.1016/j.jpcs.2025.112736","url":null,"abstract":"<div><div>A branched polyethyleneimine (PEI) and polyacrylonitrile (PAN) composite nanofibers has been synthesized via electrospinning for the solid phase extraction (SPE) of trace metal ions. The synthesized fibers have been analyzed for structural and morphological characteristics by FTIR, SEM, EDS, and XPS techniques. Measurements of the sessile drop water contact angle and zeta potential have been performed to assess surface properties. The synthesized fibers have been investigated for solid-phase extraction (SPE) and preconcentration of Pb(II), Cd(II), and Cu(II) from various water sources, followed by their quantification using inductively coupled plasma optical emission spectroscopy (ICP-OES). Under optimum conditions, the fibrous sorbent demonstrates low detection limits of 0.020–0.028 μg L⁻¹ and a broad linear range for the targeted metal ions. The analysis duration was rapid, taking 2.5 min for both adsorption and desorption. The PAN-PEI fibers can be reused a minimum of 35 times without diminishing extraction efficiency. The suggested analytical method's accuracy was validated through the analysis of recovered amount after spiking the real samples.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"204 ","pages":"Article 112736"},"PeriodicalIF":4.3,"publicationDate":"2025-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143792272","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tuning of structural, magnetic and heat generation properties of Mg0.4Cu0.6CrxFe2-xO4 spinel ferrites for hyperthermia applications","authors":"I. Khishigdemberel ,&nbsp;E. Uyanga ,&nbsp;B. Enkhmend ,&nbsp;N. Jargalan ,&nbsp;S. Kobayashi ,&nbsp;W. Zhang ,&nbsp;D. Sangaa","doi":"10.1016/j.jpcs.2025.112741","DOIUrl":"10.1016/j.jpcs.2025.112741","url":null,"abstract":"<div><div>This study investigates the structural, magnetic and heat generation properties of Mg_0.4Cu_0.6Cr_<em>x</em>Fe_2-<em>x</em>O₄ (<em>x</em> = 0, 0.2, 0.5, 1.0) spinel ferrites synthesized using the sol-gel method. The structural parameters were analyzed using X-ray diffraction (XRD) with Rietveld refinement, while Fourier Transform Infrared (FT-IR) spectroscopy confirmed vibrational modes. Magnetic properties were characterized using SQUID magnetometer, including first-order reversal curve (FORC), zero-field-cooled/field-cooled (ZFC/FC) and thermogravimetric (TGA) analyses. The heat generation capability was assessed by measuring the specific absorption rate (SAR) under an alternating magnetic field at 75 kHz. Results indicate that Cr substitution leads to a structural transition from mixed to normal spinel, accompanied by a progressive decrease in saturation magnetization (M_s), coercivity (H_c), and Curie temperature (T_c). Despite the decline in SAR values with increasing Cr content, compositions with <em>x</em> ≤ 0.5 exhibited sufficient heat generation for hyperthermia applications. The reduction in T_c enhances safety by limiting excessive heating, demonstrating the potential of these materials for controlled hyperthermia treatment.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112741"},"PeriodicalIF":4.3,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143748002","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical analysis of stability, physical properties, and photovoltaic potential of Sr3SbCl3 perovskite across varying pressure conditions via DFT and SCAPS-1D","authors":"Md Azizur Rahman ,&nbsp;Avijit Ghosh ,&nbsp;Nasser S. Awwad ,&nbsp;Noureddine Elboughdiri ,&nbsp;Amnah Mohammed Alsuhaibani ,&nbsp;Q. Mohsen ,&nbsp;Moamen S. Refat","doi":"10.1016/j.jpcs.2025.112728","DOIUrl":"10.1016/j.jpcs.2025.112728","url":null,"abstract":"<div><div>The exceptional stability and tunable physical properties of inorganic perovskite-based materials have attracted significant interest in solar energy applications. We investigated the stability of Sr₃SbCl₃, assessing its structural, thermodynamic, dynamical, and mechanical properties. Using FP-DFT simulations in CASTEP, we comprehensively analyzed the impact of pressure on its physical characteristics. The direct band gap of unstrained Sr₃SbCl₃ at the Γ point is 1.908 eV. Under pressure, it decreases to 1.518 eV at 5 GPa, 1.174 eV at 10 GPa, and further redshifts to 0.863 eV at 15 GPa. The optical properties, such as dielectric functions, absorption coefficient, refractive index, loss functions, reflectivity, and, conductivity, demonstrate a significant ability to absorb light within the visible spectrum, aligning with the material's band characteristics. To investigate solar power capabilities, we examined Sr₃SbCl₃ absorbers in conjunction with CdS ETL of varying thicknesses, defect densities, acceptor densities, interface defect densities, and temperature effect using the SCAPS-1D simulator. The efficiency starts at 15.71 % without pressure, rising to 23.00 % at 5 GPa and peaking at 30.01 % at 10 GPa before declining to 25.53 % at 15 GPa. The optimal configuration at 10 GPa pressure yielded a FF of 82.69 %, a J_SC of 40.329 mA/cm², an V_OC of 0.90 V, and a PCE of 30.01 %. These results support further exploration of Sr₃SbCl₃ as a promising perovskite for optoelectronic applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112728"},"PeriodicalIF":4.3,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143761092","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Micro-nano structural design of electrode materials for high performance self-polarized poly (vinylidene fluoride) (PVDF) piezoelectric nanogenerators","authors":"Mohammad Reza Pirmordian ,&nbsp;Mohammad Noormohammadi ,&nbsp;Mohammad Almasi Kashi ,&nbsp;Mohammad Mahdi Abolhasania ,&nbsp;Aldo Di Carlo ,&nbsp;Mahmoud Zendehdel ,&nbsp;Narges Yaghoobi Nia","doi":"10.1016/j.jpcs.2025.112738","DOIUrl":"10.1016/j.jpcs.2025.112738","url":null,"abstract":"<div><div>Despite the possibility of strengthening the beta (β) phase of self-poled poly (vinylidene fluoride) (PVDF) piezoelectric nanogenerators (NGs) through filler addition, phase separation and heat treatment, they face a major challenge as their performance is limited under mechanical force due to the misaligned electric dipoles of polymer chains. This study aims to confine polymer chains in alumina nanopores and to create hydrogen bonding between the engineered surfaces of electrodes and polymer chains with β phase in order to polarize them perpendicular to the electrodes’ surface. To this end, alumina nanopores were initially fabricated over a wide area by selective etching and anodization process of commercial aluminum, followed by filling the micro-nanostructured electrodes with PVDF using a spin coating method. The resulting NGs fabricated based on the micro-nanostructured films showed a remarkable output voltage of 50 V and current of 90 μA, outperforming the films fabricated on a flat electrode with an output voltage of 8 V and current of 20 μA. Meanwhile, increasing the nanopore diameter from 30 to 110 nm enhanced the NG’s output voltage. The NG performance was further enhanced up to an output voltage of 70 V and current of 110 μA through a phase inversion process of PVDF-filled nanopores with the larger diameter.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"204 ","pages":"Article 112738"},"PeriodicalIF":4.3,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143785332","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of electronic, optical, thermoelectric, and thermodynamic properties of stable Zintl phase XZn2N2 (X = Ca, Sr, Ba) for energy harvesting","authors":"Hanof Dawas Alkhaldi ,&nbsp;Ghulam M. Mustafa ,&nbsp;Bisma Younas ,&nbsp;S. Bouzgarrou ,&nbsp;A.I. Aljameel ,&nbsp;Murefah Mana Al-Anazy ,&nbsp;Q. Mahmood ,&nbsp;Imed Boukhris ,&nbsp;M.S. Al-Buriahi","doi":"10.1016/j.jpcs.2025.112737","DOIUrl":"10.1016/j.jpcs.2025.112737","url":null,"abstract":"<div><div>The Zintl phase is an emerging class of materials with significant potential for solar cell and energy harvesting applications. In this study, the structural, optoelectronic, and thermoelectric properties of XZn₂N₂ alloys (where X = Ca, Sr, Ba) are systematically investigated using the Wien2K and BoltzTraP codes. The formation energy and phonon band structures are analyzed to assess both thermodynamic and dynamic stability. Structural analysis reveals that replacing Ca with Sr and Ba results in a decrease in lattice constant and an increase in bulk modulus. The electronic band structures show a progressive reduction in the band gap, with values of 1.70 eV for CaZn₂N₂, 1.49 eV for SrZn₂N₂, and 1.40 eV for BaZn₂N₂. The optical behaviour has been addressed in terms of dielectric constants, absorption, polarization, reflection, and optical energy loss. Notably, the absorption in the visible region is enhanced for SrZn₂N₂ and BaZn₂N₂, which is advantageous for solar cell applications. The interaction between the valence and conduction band edges of the p- and d-states of X and Zn with the p-states of N plays a key role in tuning the band gaps and other physical parameters. Furthermore, the transport behaviour of these alloys indicates high electrical conductivity and Seebeck coefficients, along with ultralow thermal conductivity. The large figure of merit (ZT) values of 0.65, 0.76, and 0.95 at room temperature for the XZn₂N₂ alloys (X = Ca, Sr, Ba) make them equally promising for thermoelectric generators.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112737"},"PeriodicalIF":4.3,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143739583","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Numerical modeling and performance evaluation of non-toxic Cs2TiF6 based perovskite solar cells: A SCAPS-1D simulation study","authors":"M. Khalid Hossain ,&nbsp;Apon Kumar Datta ,&nbsp;M. Shihab Uddin ,&nbsp;Abhinav Kumar ,&nbsp;Ashish Agrawal ,&nbsp;Razan A. Alshgari ,&nbsp;V.K. Mishra","doi":"10.1016/j.jpcs.2025.112734","DOIUrl":"10.1016/j.jpcs.2025.112734","url":null,"abstract":"<div><div>Perovskite solar cells (PSCs) have drawn a lot of attention from researchers due to their remarkable performance, which is comparable to that of silicon-based solar cells. The toxicity and low stability of lead-based perovskite cells hinder their commercial use. To overcome this, researchers are exploring alternative elements such as tin, titanium, bismuth, antimony, and platinum as replacements for lead. In this study, non-toxic and eco-friendly perovskite Cs₂TiF₆ is utilized as an active material to mitigate the environmental impact of lead. This study mainly involves finding an optimal device with superior performance, employing extensive analysis that incorporates four different Electron Transport Layers (ETLs) and ten different Hole Transport Layers (HTLs). The numerical analysis is conducted using the SCAPS-1D simulator under an operating temperature of 300K. Initially, the study concentrates on optimizing an HTL (TiO₂:N) based on the photovoltaic (PV) performance. Subsequently, four different device structures incorporating TiO₂:N as the HTL and four distinct ETLs have been explored. Following the optimization of various device parameters, the study identifies a device structure (FTO/BaSnO₃/Cs₂TiF₆/TiO₂:N/Au) exhibiting the highest PCE of 26.8 %, V_OC of 1.74 V, J_SC of 16.68 mA/cm², and FF of 92 %. Additionally, the study conducts an evaluation of the impact of parasitic resistance, including series and shunt resistance, temperature variations, generation, and recombination effects on the four different devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112734"},"PeriodicalIF":4.3,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143739665","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}