Journal of Physics and Chemistry of Solids最新文献

{"title":"Optimization of hole transport layers for Cu2FeSnS4 solar cells via SCAPS-1D simulation: Investigating the impact of interface defects on practical efficiency limits","authors":"M.K. Jyolsna Raj ,&nbsp;Kallol Mohanta ,&nbsp;Sebin Devasia ,&nbsp;B. Geetha Priyadarshini","doi":"10.1016/j.jpcs.2025.113193","DOIUrl":"10.1016/j.jpcs.2025.113193","url":null,"abstract":"<div><div>The quaternary Cu₂FeSnS₄ (CFTS) chalcogenide garners significant interest as a sustainable alternative in solar cell applications due to its abundant and non-toxic composition. This study uses SCAPS-1D simulations to examine the performance of CFTS solar cells (ITO/HTL/CFTS (400 nm)/CdS (200 nm)/ZnO (10 nm)/Al) using three distinct hole transport layers (HTLs), namely NiO_x, Cu₂O, and CuI. The simulations led to a deeper understanding of their practical efficiency limits, considering the huge gap in the theoretical and experimental efficiency values reported earlier. The investigations reveal the precise mechanisms and the influence of hole transport layers on the device performance, specifically the bulk and interface defect densities. In addition, the other major aspects of CFTS solar cell performance, including the correlation between electric field, generation rate, and recombination rate are discussed. Our observations suggest that while identifying a suitable hole transport layer, it is imperative to consider these parameters, which are often overlooked in many numerical simulations, resulting in unrealistic theoretical efficiency values in contrast to the low efficiency observed in practical devices. Here, the optimized ITO/CuI/CFTS/CdS/ZnO/Al configuration demonstrated a maximum efficiency of 5.05 %, with a V_oc of 0.55 V, J_sc of 14.5 mA/cm², and FF of 61.8 %, which are in accordance with experimental values reported. Thus, the study here emphasizes the importance of considering the defect densities, electric field, generation rate, and recombination rate to bridge the gap between theoretical and practical efficiency values, which can significantly influence the design strategies to enhance the CFTS solar cell efficiency.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113193"},"PeriodicalIF":4.9,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057228","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":"Chemical analysis of Li–CICs and electrochemical performance before and after electrochemical lithiation for Li-ion capacitor application","authors":"Latiful Kabir ,&nbsp;Jae Doc Na ,&nbsp;Kefayat Ullah ,&nbsp;Won-Chun Oh","doi":"10.1016/j.jpcs.2025.113188","DOIUrl":"10.1016/j.jpcs.2025.113188","url":null,"abstract":"<div><div>For Lithium-Ion Capacitors (LIC), the power density or rate performance are often greatly limited by the anode material. This limitation arises from the difference in the energy storage mechanism between the anode and cathode, energy storage capacities, and the total amount of lithium present in the capacitor system. Therefore, pre-lithiation, which introduces a large quantity of lithium into the anode, is crucial strategy for enhancing LIC performance. For this study, Lithium–Carbon intercalation Compounds (Li–CICs) were synthesized by electrochemically. The lithium salts formed during the synthesis and subsequent electrochemical cell testing play an important role in determining battery performance. According to analysis confirmed that these salts generate from the reaction of lithium with functional groups on the surface of electrode material. The resulting compounds were analyzed using XRD, SEM (EDX), HRTEM, Raman, XPS, and BET techniques. These results are presented to facilitate future studies on the mechanism of electrochemical side reactions. This research characterizes and compares electrodes before and after short-term electrochemical lithiation using three electrode types to investigate the correlation between the degree of lithiation and energy storage capacity. Electrode performance was evaluated through cyclic voltammetry (CV), capacity measurements, electrochemical impedance spectroscopy (EIS), electrode resistance, specific capacitance, energy density, and power density. The half-cell tests demonstrated that all electrochemical properties were enhanced following the lithiation process.<strong>it following the lithiation process.</strong></div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113188"},"PeriodicalIF":4.9,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057187","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":"Bandgap gradient strategy with ultra-thin passivation layer (1 nm) enabling lower SRH voltage loss in perovskite/CdTe Tandem Solar Cells","authors":"Sumaiya Parveen ,&nbsp;Prem P. Singh ,&nbsp;Madan S. Chauhan ,&nbsp;Shiv P. Patel ,&nbsp;Manish K. Singh ,&nbsp;Dhirendra K. Chaudhary ,&nbsp;Ravi S. Singh ,&nbsp;Vidya N. Singh ,&nbsp;Vineet K. Singh","doi":"10.1016/j.jpcs.2025.113187","DOIUrl":"10.1016/j.jpcs.2025.113187","url":null,"abstract":"<div><div>An experimentally demonstrated open-circuit voltage of a CdTe-based solar cell is only 904.8 mV, which is ∼235.2 mV lower than the Shockley–Queisser voltage limit. This voltage loss can be attributed to the factors such as radiative, nonradiative, and thermodynamic recombination losses. To circumvent the voltage loss issue, this study proposes a strategy of implementation a CdSe_0.2Te_0.8 passivation layer in conjunction with graded bandgap absorber layers. Initially, we examined a device with a configuration of V₂O₅/CdTe/ZnSe in absence of passivation layer. This device resulted in a larger Shockley-Read-Hall (SRH) recombination voltage loss of 281 mV and a total voltage loss of 716 mV. We modified this device configuration by utilizing an ultrathin layer (1 nm) of CdSe_0.2Te_0.8, i.e., V₂O₅/CdTe/CdSe_0.2Te_0.8/ZnSe. An ultrathin layer of CdSe_0.2Te_0.8 works as an effective passivation layer, substantially reducing the SRH recombination voltage loss to 46 mV from 281 mV. Interestingly, when a thicker layer of CdSe_0.2Te_0.8 is utilized, it not only acts as a passivation layer but also functions as an absorber layer, creating a bandgap gradient. However, improving the grain boundary between CdSe_0.2Te_0.8 and ZnSe is necessary to further cuts down to SRH recombination voltage loss below 46 mV. To overcome this issue, a thin window layer of CdS_0.102Se_0.336Te_0.562 has been incorporated in between CdSe_0.2Te_0.8 and ZnSe, close to the front contact, which reduces the SRH recombination voltage loss to 20 mV. This SRH recombination voltage loss can be further minimized to zero from 20 mV when the back interface has been optimized. All simulation data have been justified by previous reported experimental finding to validate the proposed simulation models. Additionally, two-terminal and four-terminal perovskite/CdTe tandem configurations have also been proposed and simulated, yielding power conversion efficiency of 28.64 % and 29.80 %, respectively. These findings demonstrate the efficacy of passivation layer, double absorber layer, bandgap grading, window layer, and interface engineering in mitigating SRH recombination voltage loss, offering a roadmap for future perovskite/CdTe tandem solar cells.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113187"},"PeriodicalIF":4.9,"publicationDate":"2025-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057191","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":"One-pot hydrothermal synthesis and characterization of magnetic Mn–Fe–V oxide/modified zeolite nanocomposite with enhanced visible-light photocatalytic properties","authors":"Shima H. Khabbaz ,&nbsp;Ahmad Bagheri ,&nbsp;Mehdi Mousavi-Kamazani","doi":"10.1016/j.jpcs.2025.113168","DOIUrl":"10.1016/j.jpcs.2025.113168","url":null,"abstract":"<div><div>In this study, a novel type of magnetic hybrid nanomaterial (MnFe₂O₄/FeVO₄/modified zeolite by Cetyl trimethyl ammonium bromide (CTAB) surfactant) was successfully synthesized via a one-pot hydrothermal method to meet this goal, demonstrating excellent performance in the degradation of benzothiophene (BT) and increasing photocatalytic properties. To optimize the structure of the nanocomposite and enhance its performance in oxidative desulfurization, several samples with different ratios of nanostructure to modified zeolite, including sample 1:1 (S1:1), sample 2:1 (S2:1), sample 4:1 (S4:1), and sample 8:1 (S8:1) were synthesized and characterized by XRD, EDS, FESEM, TEM, BET, DRS and VSM analyses. The synthesized nanocomposite exhibited superior photocatalytic activity and achieved high sulfur removal efficiency under visible light irradiation. In terms of pollutant degradation, the sulfur removal efficiency across various samples was evaluated. The results yielded the following percentages: MnFe₂O₄ (65 %), S1:1 (Fe_0.11V₂O_5.16/Mn₂V₂O₇/modified zeolite (1:1)) (85 %), S2:1 (MnFe₂O₄/Mn₂V₂O₇/modified zeolite (2:1)) (90 %), S4:1 (MnFe₂O₄/Fe_0.5V_3.5O₈/modified zeolite (4:1)) (98 %), and S8:1 (MnFe₂O₄/FeVO₄/modified zeolite (8:1)) (100 %). S8:1 (MnFe₂O₄/FeVO₄/modified zeolite (8:1)) was also found to remove 100 % of sulfur from diesel fuel. The synergistic interaction between MnFe₂O₄ and FeVO₄ significantly improved pollutant adsorption and photocatalytic degradation. Kinetic investigations were conducted to evaluate the degradation behavior of sulfur-containing compounds under visible-light photocatalysis using the synthesized nanocomposites. Three kinetic models including zero-order, first-order and second-order were applied to the experimental data. Among them, the first order model exhibited the highest correlation (R² = 0.9939) for S8:1, indicating a surface-controlled chemisorption mechanism.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113168"},"PeriodicalIF":4.9,"publicationDate":"2025-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057185","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":"Performance enhancement of 3D and 2D all-inorganic CuxAgBiI4+x solar cells under the influence of LED illumination","authors":"Marwa S. Salem ,&nbsp;Ahmed Shaker ,&nbsp;Abdulrahman Albarrak ,&nbsp;Kawther A. Al-Dhlan ,&nbsp;Shoayee Dlaim Alotaibi ,&nbsp;Muhammad Tauseef Qureshi ,&nbsp;I. Maged","doi":"10.1016/j.jpcs.2025.113178","DOIUrl":"10.1016/j.jpcs.2025.113178","url":null,"abstract":"<div><div>The pursuit of sustainable, lead-free alternatives to conventional lead-halide perovskite materials has led to the exploration of copper-silver-bismuth halides. These materials have emerged as favorable candidates for optoelectronic applications owing to their stability, tunable band gaps, and light absorption capabilities. This simulation study examines the performance enhancement of all-inorganic wide bandgap Cu_xAgBiI_4+x solar cells under indoor lighting conditions, specifically using white LED illumination at 1000 lux and different color temperatures (7500 K and 2900 K). The baseline cell, featuring FTO/c-TiO₂/m-TiO₂/Cu_xAgBiI_4<em>+</em>x/Spiro-OMeTAD, is firstly calibrated with the device model to validate SCAPS device simulator outcomes. Both the 3D CuAgBiI₅ and 2D Cu₂AgBiI₆ structures are then optimized for indoor photovoltaics (IPVs). The first phase of optimization addresses the conduction band offset (CBO) between the electron transport layer (ETL) and absorber layer materials in order to reduce interfacial recombination and improve carrier transfer efficiency. The second phase focuses on optimizing the absorber characteristics, including thickness and defect density, maximizing photon absorption and minimizing recombination losses. The results demonstrate significant improvements in power conversion efficiency (PCE), with Cu₂AgBiI₆ showing superior performance compared to CuAgBiI₅, particularly under cool LED (7500 K) illumination (1000 lux). Specifically, the PCE of CuAgBiI₅ increased from 1.01 % to 6.57 % and then to 17.70 % following the first and second optimization phases, respectively. In comparison, the PCE of Cu₂AgBiI₆ enhanced from 5.14 % to 9.67 % and 21.21 % after the first and second optimization phases, respectively.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113178"},"PeriodicalIF":4.9,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145018493","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":"First-principles investigation of SrXSe2 (X = Fe, Co, Ni) compounds: A comparative study of structural, electronic, optical, and thermoelectric properties","authors":"Yazen M. Alawaideh ,&nbsp;Bashar M. Al-khamiseh ,&nbsp;Samer Alawaideh ,&nbsp;Ahmad A. Mousa ,&nbsp;Dima Khater","doi":"10.1016/j.jpcs.2025.113179","DOIUrl":"10.1016/j.jpcs.2025.113179","url":null,"abstract":"<div><div>This study presents a detailed first-principles investigation into the structural, electronic, optical, and thermoelectric properties of SrXSe₂ (X = Fe, Co, Ni) compounds, utilizing density functional theory (DFT) within the WIEN2k computational framework. The substitution of barium (Ba) with strontium (Sr) is strategically explored to retain or enhance the favorable half-metallic and semiconducting properties observed in Ba-based counterparts.</div><div>Structural optimization confirms thermodynamically stable monoclinic phases, characterized by negative formation energies and positive decomposition energies, thereby validating the intrinsic stability of these materials. Spin-polarized electronic band structure calculations reveal robust half-metallicity, with a direct bandgap in the spin-up channel and metallic conductivity in the spin-down channel. Density of states (DOS) analyses highlight strong hybridization between transition metal d-orbitals and selenium p-orbitals, which plays a critical role in shaping the electronic structure.</div><div>Optical analyses exhibit pronounced peaks in the dielectric function and refractive index across the visible spectrum, reinforcing the suitability of these materials for integration into optoelectronic and photonic devices. From a thermoelectric standpoint, the SrXSe₂ compounds display high Seebeck coefficients, low thermal conductivity, and competitive figures of merit (ZT), indicating their strong potential for efficient thermoelectric energy conversion.</div><div>Collectively, the results demonstrate that SrXSe₂ materials not only preserve the multifunctional advantages of their Ba-based analogs but also emerge as compelling candidates for future applications in spintronics and sustainable energy technologies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113179"},"PeriodicalIF":4.9,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145018398","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":"Exploring the multifunctional quaternary Heusler alloys for energy conversion: Insights into optical and thermoelectric performance from first-principles","authors":"Lokanksha Suktel,&nbsp;Sapan Mohan Saini","doi":"10.1016/j.jpcs.2025.113174","DOIUrl":"10.1016/j.jpcs.2025.113174","url":null,"abstract":"<div><div>The multifunctional quaternary Heusler alloys have emerged as a strong candidate for thermoelectric and optoelectronic applications, due to their simple crystal structure, tunable band gaps, and excellent transport properties. We report a thorough inspection on the optical and transport properties of a novel series of LiTiPtZ (Z = Al, Ga, and In) alloys for their photovoltaic and thermoelectric performance. The semiconductor nature of all three alloys is observed by the band structures, and the obtained band gaps are 1.01, 1.12 and 1.01 eV, respectively, suggesting the high absorption coefficient and optical conductivity in the visible and ultraviolet region, which demonstrates the possible use of these alloys in optoelectronic devices. The study of elastic and mechanical parameters ensures the mechanical stability of these alloys. To explore the thermoelectric performance, various parameters have been investigated. The maximum value of the figure of merit (ZT) is obtained for LiTiPtIn alloy (0.74) and a corresponding thermoelectric conversion efficiency of ∼15 %, highlighting its potential for high-temperature applications. The ZT values have also been compared with those of other comparable quaternary Heusler alloys and commercially available Bi₂Te₃-based materials.The outcome of this work is quite fascinating from a fundamental perspective, and it has immense significance in the practical realisation of alloys in photovoltaic and thermoelectric applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113174"},"PeriodicalIF":4.9,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145018492","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":"High-efficiency lead-free CH3NH3SnI3 perovskite solar cell with inorganic transport layers: SCAPS-1D and PVSyst-Based numerical study","authors":"Foyzul Karim ,&nbsp;Md Habibur Rahman Aslam ,&nbsp;Anisul Islam Suva","doi":"10.1016/j.jpcs.2025.113175","DOIUrl":"10.1016/j.jpcs.2025.113175","url":null,"abstract":"<div><div>Perovskite solar cells (PSCs) have emerged as a promising photovoltaic technology due to their high efficiency, tunable bandgap, and low-cost fabrication. However, challenges such as lead toxicity, suboptimal architecture, and defect-induced recombination continue to hinder the large-scale commercialization of PSCs. In this study, a comprehensive numerical analysis of an FTO/STO/CH₃NH₃SnI₃/NiO/Au device was performed using SCAPS-1D, complemented by PVSyst modeling to assess module-scale performance. Critical parameters—including absorber and ETL thickness, absorber doping density, intrinsic recombination coefficients, defect densities, and resistive losses—are systematically investigated. The device architecture achieves a simulated power conversion efficiency of 30.72 % (V_oc = 1.2159 V, J_sc = 28.39 mA/cm², FF = 89.00 %) under AM 1.5G illumination, approaching the Shockley–Queisser limit for its 1.3 eV bandgap. Sensitivity analysis reveals that the CH₃NH₃SnI₃ absorber and its interface with STO are the most defect-sensitive regions, where excessive defect densities drastically reduce efficiency, while NiO and other interfaces remain defect-tolerant. Optimal performance is further linked to low radiative (≤10⁻¹³ cm³/s) and Auger (≤10⁻³³ cm⁶/s) recombination, as well as minimal series resistance (≤1 Ω cm²) and high shunt resistance (≥10⁵ Ω cm²). PVSyst simulations confirmed the scalability of the device architecture to a 72-cell module, while underscoring the need for thermal management to mitigate V_oc and PCE losses at elevated temperatures. These results highlight that precise control of structural parameters, defect passivation—especially at the absorber/ETL interface—and resistive loss minimization can enable high-efficiency, environmentally benign PSCs with performance nearing the theoretical efficiency limit.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113175"},"PeriodicalIF":4.9,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057192","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":"Interfacial charge-transfer in ZnO@Bi2O3 heterostructures via chemical foaming regulates aqueous zinc–nickel batteries","authors":"Jinyan Tang,&nbsp;Jingtian Tong,&nbsp;Hao He,&nbsp;Tianjian Xu,&nbsp;Jinzheng Yang,&nbsp;Dan Huang,&nbsp;Zhaoyong Chen,&nbsp;Junfei Duan","doi":"10.1016/j.jpcs.2025.113148","DOIUrl":"10.1016/j.jpcs.2025.113148","url":null,"abstract":"<div><div>Aqueous zinc-nickel batteries suffer from severe anode challenges including dendrite growth, self-corrosion, and hydrogen precipitation, which drastically limit their cycle life and performance. Herein, a novel chemical foaming strategy was proposed to scalably fabricate ZnO@Bi₂O₃ heterostructures. ZnO nanocrystals (∼30–80 nm) intimately integrate with Bi₂O₃ via chemically bonded heterointerfaces were prepared combined with thermal decomposition of zinc nitrate hexahydrate and the physical confinement of polyvinylpyrrolidone. Depth-profiling XPS analysis confirms that Bi₂O₃ not only forms a permeable barrier against alkaline electrolyte penetration but also induces interfacial charge redistribution via Bi–O–Zn covalent bonding, which regulates Zn(OH)₄²⁻ migration pathways and suppresses dendrite formation and electrode corrosion. The optimized ZnO@Bi₂O₃-M electrode delivers a coulombic efficiency of over 80 % after 600 cycles at 25 mA cm⁻², accompanied by a specific capacity of 481.8 mAh g⁻¹, and maintains 167.7 mAh g⁻¹ even at 60 mA cm⁻². This study proposes a novel design strategy for high-performance aqueous zinc-nickel battery anode materials via interfacial engineering, coupled with a scalable synthesis route paving the way for industrial implementation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113148"},"PeriodicalIF":4.9,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145010507","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":"SCAPS-1D study on the design and performance optimization of Sr3NCl3 solar cell: Assessing the significance of copper oxide (Cu2O) and copper(I) thiocyanate (CuSCN) as hole transport layers","authors":"Shailendra Kumar Gupta ,&nbsp;Amit Kumar ,&nbsp;Swapnil Barthwal ,&nbsp;Sadanand ,&nbsp;Neha Garg ,&nbsp;Chinmay K. Gupta ,&nbsp;Vandana Yadav ,&nbsp;Sandeep Sharma ,&nbsp;Durgesh C. Tripathi ,&nbsp;Sanjeev Kumar","doi":"10.1016/j.jpcs.2025.113170","DOIUrl":"10.1016/j.jpcs.2025.113170","url":null,"abstract":"<div><div>Strontium-Nitride-Chloride (Sr₃NCl₃) is a novel lead (Pb)-free, stable absorber material with direct band gap (1.75 eV) that is particularly well suited as a top sub-cell in tandem structures because of its favourable semiconducting properties and hence its potential as an absorber in single junction devices needs to be evaluated. Using SCAPS-1D, we have optimized a Sr₃NCl₃ active layer (ActL) based solar cell by tuning the ActL thickness, defect density and interface properties in FTO (fluorine doped tin oxide)/electron transport layer (ETL)/Sr₃NCl₃ (ActL)/hole transport layer (HTL)/Metal based single junction configuration. Tin sulfide (SnS₂) is used as an ETL and copper based HTLs such as copper oxide (Cu₂O) and copper(I) thiocyanate (CuSCN) are investigated as novel HTLs to optimize the performance of Sr₃NCl₃ solar cells. Simulations for different back metal contacts (Ag, C, Au, Pt and Se) are investigated in with and without HTL devices. Energy band offset and capacitance-voltage analysis reveal the role of back contacts and HTLs in enhancing built-in voltage (V_bi), short circuit current density (J_sc) and open-circuit voltage (V_oc), results in PCE improvement. Sr₃NCl₃ solar cell has achieved PCE ∼23.55 % with V_oc = 1.39 V, J_sc = 19.30 mA cm⁻², and fill factor (FF) = 87.54 %, comparable to that of state-of-the-art Pb-free photovoltaics and found to be within the Shockley-Queisser limits. Without HTL as well, Se metal contact device, maintains comparable high PCE, demonstrating the robustness and strong potential of Sr₃NCl₃ for further exploration. This study places Sr₃NCl₃ to be among the competitive Pb-free absorbers, offering a wide-bandgap alternative for next-generation photovoltaics.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113170"},"PeriodicalIF":4.9,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145003746","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}