Journal of Physics and Chemistry of Solids最新文献

{"title":"Optimization of solvothermal synthesis parameters for Bi24O31Cl10: Enhanced photocatalytic performance, degradation pathways, and mechanism of organic pollutants","authors":"S. Bikerchalen ,&nbsp;L. Mllaoiy ,&nbsp;N. Saddik ,&nbsp;B. Bakiz ,&nbsp;S. Villain ,&nbsp;A. Taoufyq ,&nbsp;F. Guinneton ,&nbsp;J.-C. Valmalette ,&nbsp;J.-R. Gavarri ,&nbsp;A. Benlhachemi","doi":"10.1016/j.jpcs.2025.113267","DOIUrl":"10.1016/j.jpcs.2025.113267","url":null,"abstract":"<div><div>This study aims to optimize the synthesis parameters of Bi₂₄O₃₁Cl₁₀ to enhance its photocatalytic efficiency for dyes degradation in aqueous media. Bi₂₄O₃₁Cl₁₀ particles were synthesized through a two-step process: solvothermal treatment at varying temperatures (160 °C, 180 °C, 200 °C) and times (12 h, 16 h, 20 h), followed by thermal treatment at 500 °C for 4 h. The influence of pH was also examined. The samples, denoted as Bi₂₄-T-t, were characterized using XRD, SEM, Raman spectroscopy, DRS, and BET analysis to determine their structural, morphological, and optical properties. The optimal sample, Bi₂₄-160-12, synthesized at 160 °C for 12 h with unadjusted pH, achieved a remarkable 99.98 % degradation of Rhodamine B within 50 min under visible light. High-performance liquid chromatography (HPLC) and liquid chromatography-mass spectrometry (LC-MS) analyses confirmed molecular decomposition through progressive deethylation and xanthene ring cleavage, leading to mineralization into CO₂ and H₂O. Active species trapping experiments highlighted the roles of superoxide radicals (∙O₂⁻) and photogenerated holes (h⁺) in the degradation mechanism. Bi₂₄-160-12 exhibited excellent stability, maintaining high efficiency over multiple cycles while retaining its crystalline structure. Additionally, its photocatalytic performance was evaluated for the degradation of the pesticide Imazalil under UV light, demonstrating its versatility for treating persistent organic pollutants. These findings underscore the significance of optimizing synthesis parameters to enhance material properties, positioning Bi₂₄O₃₁Cl₁₀ as a promising photocatalyst for water treatment applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113267"},"PeriodicalIF":4.9,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145269282","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":"DFT study of strain-induced optical shift in graphone, a 2D wide-bandgap semiconductor: Perspectives for photovoltaic and optoelectronic applications","authors":"B. Moustahssine,&nbsp;R. Masrour","doi":"10.1016/j.jpcs.2025.113251","DOIUrl":"10.1016/j.jpcs.2025.113251","url":null,"abstract":"<div><div>This study uses density functional theory (DFT) to examine the effect of strain on the optical properties of graphone. Based on previous studies linking the band gap to the dielectric function (Zheng et al., 2017; Onishi and Fu, 2024), we propose that mechanical strain can be used to tune electronic and optical properties. The undeformed structure exhibits a indirect gap of <span><math><mrow><mn>4</mn><mo>.</mo><mn>21</mn><mspace></mspace><mtext>eV</mtext></mrow></math></span> with an absorption onset near <span><math><mrow><mn>4</mn><mo>.</mo><mn>21</mn><mspace></mspace><mtext>eV</mtext></mrow></math></span>. Tensile strain (<span><math><mrow><mo>+</mo><mn>30</mn><mtext>%</mtext></mrow></math></span>) reduces the gap to <span><math><mrow><mn>0</mn><mo>.</mo><mn>96</mn><mspace></mspace><mtext>eV</mtext></mrow></math></span> and shifts the main absorption peak from <span><math><mrow><mn>13</mn><mo>.</mo><mn>05</mn><mspace></mspace><mtext>eV</mtext></mrow></math></span> to <span><math><mrow><mn>2</mn><mo>.</mo><mn>33</mn><mspace></mspace><mtext>eV</mtext></mrow></math></span>, eventually closing the gap and inducing a semiconductor-to-semimetal transition. Conversely, compressive strain (<span><math><mrow><mo>−</mo><mn>30</mn><mtext>%</mtext></mrow></math></span>) widens the gap to <span><math><mrow><mn>5</mn><mo>.</mo><mn>58</mn><mspace></mspace><mtext>eV</mtext></mrow></math></span>, pushing absorption into the ultraviolet. Strain also modifies the dielectric function: <span><math><mrow><msub><mrow><mi>ɛ</mi></mrow><mrow><mn>1</mn></mrow></msub><mrow><mo>(</mo><mi>ω</mi><mo>)</mo></mrow></mrow></math></span> increases by <span><math><mrow><mo>∼</mo><mn>18</mn><mtext>%</mtext></mrow></math></span> at low energies, while <span><math><mrow><msub><mrow><mi>ɛ</mi></mrow><mrow><mn>2</mn></mrow></msub><mrow><mo>(</mo><mi>ω</mi><mo>)</mo></mrow></mrow></math></span> exhibits a redshift. The absorption coefficient increases from <span><math><mrow><mn>4</mn><mo>.</mo><mn>5</mn><mo>×</mo><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mn>5</mn></mrow></msup><mspace></mspace><msup><mrow><mtext>cm</mtext></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span> to <span><math><mrow><mn>5</mn><mo>.</mo><mn>9</mn><mo>×</mo><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mn>5</mn></mrow></msup><mspace></mspace><msup><mrow><mtext>cm</mtext></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>, accompanied by a <span><math><mrow><mo>∼</mo><mn>12</mn><mtext>%</mtext></mrow></math></span> decrease in transmission. These findings highlight strain engineering as an effective strategy for tailoring graphone’s optical performance.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113251"},"PeriodicalIF":4.9,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270379","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":"Role of composition in photocatalytic efficiency of Cu2+ and Al3+ Co-doped Ni–Zn ferrites nanoparticles","authors":"Huda F. Khalil ,&nbsp;Mohamed Abdel Rafea ,&nbsp;Sherif G. Elsharkawy ,&nbsp;Diaa A. Rayan","doi":"10.1016/j.jpcs.2025.113268","DOIUrl":"10.1016/j.jpcs.2025.113268","url":null,"abstract":"<div><div>Ni_0.5Zn_{0.5-<em>x</em>}Cu_<em>x</em>Al_<em>y</em>Fe_2-<em>y</em>O₄ nanoparticles <em>x</em> = <em>y</em>= (0.0, 0.1, 0.2 and 0.3) <em>wt.</em>% were formed by implementing self-propagating auto-combustion technic. The structure, morphology, magnetic, optical, and photocatalytic properties of the developed nanocomposite were evaluated. XRD samples' examination confirmed cubic spinel phase presence. Also, the structure's crystallite sizes were diminished from 35.11 to 29.25 nm as Cu²⁺ and Al³⁺ ions concentrations were increased. FTIR spectra revealed characteristic metal–oxygen stretching bands near 565–568 cm⁻¹, while FE-SEM and HR-TEM analyses showed nanocrystalline, cubic morphologies with increasing surface irregularity at higher dopant levels. VSM results demonstrated composition-dependent magnetic behavior, with saturation magnetization (<em>M</em>_<em>s</em>) magnitudes ranging from 41.50 to 48.77 <em>emu/g</em>. UV–Vis optical analysis revealed an increasing direct band gap energy from 1.11 to 1.18 eV. The efficiency of methylene blue photocatalytic degradation process by visible light irradiation was improved as the dopants contents were increased. This degradation had reached a maximum of 35.1 % after 120 min of interaction with the Ni_0.5Zn_{0.5-<em>x</em>}Cu_<em>x</em>Al_<em>y</em>Fe_2-<em>y</em>O₄ nanocomposite. Density Functional Theory (DFT) and Fukui function analysis identified key reactive oxygen sites and confirmed the favorable electronic structure for photocatalysis. These findings validate the engineered ferrites as effective, tunable photocatalyst for dye degradation and environmental remediation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113268"},"PeriodicalIF":4.9,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270378","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":"Enhanced electrochemical performance and structural stability of Co-MOF via Al doping for high-performance supercapacitors","authors":"Asma Hassan ,&nbsp;Hafiz Mansoor ul Haque ,&nbsp;Zhen Tian ,&nbsp;Hassan Laila ,&nbsp;Li Guo ,&nbsp;Yanzhong Wang","doi":"10.1016/j.jpcs.2025.113261","DOIUrl":"10.1016/j.jpcs.2025.113261","url":null,"abstract":"<div><div>Metal-organic frameworks (MOFs) are attractive candidates for energy storage devices owing to their significant surface areas, tunable porosity, and numerous applications. However, monometallic MOFs have several limitations, such as restricting the variety of chemical interactions, low chemical stability, and electrical conductivity. This study utilizes Al-doping to modify the structure of pristine Co-MOFs to address the constraints of monometallic Co-MOFs. In particular, the morphology and electrical conductivity of the resulting electrode (Al0.5Co-MOF) were altered by the addition of a certain amount of Al to the Co-MOF. An impressive specific capacitance of 2684.64 F g⁻¹ was generated by this structural alteration at a current density of 1 A g⁻¹. The Al0.5Co-MOF//AC demonstrated an impressive energy density of 57.03 Wh kg⁻¹ with a power density of 824.769 W kg⁻¹. In addition, the Al0.5Co-MOF//AC exhibited exceptional cycle stability retention of 94 % after 10,000 charging and discharging cycles.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113261"},"PeriodicalIF":4.9,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145269283","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 insights into donor–acceptor energetic alignment, photovoltaic performance, and systematic acceptor matching of D–A–D donors with fullerene and perylene diimide derivatives","authors":"Diae Nebbach ,&nbsp;Mouslim Messali ,&nbsp;Fatima Agda ,&nbsp;Hassane Lgaz ,&nbsp;Mohammed Aziz Ajana ,&nbsp;Mortaga M. Abou-krisha ,&nbsp;Tahar Lakhlifi ,&nbsp;Mohammed Bouachrine","doi":"10.1016/j.jpcs.2025.113262","DOIUrl":"10.1016/j.jpcs.2025.113262","url":null,"abstract":"<div><div>In this comprehensive theoretical investigation, five donor–acceptor–donor (D–A–D) structured donor molecules (M1–M5) were examined systematically for their potential in organic photovoltaic applications. These donors were paired with a selection of fullerene-based acceptors (PCBM, bisPCBM, C₇₀, PC₇₀BM, PCBB, PCBO, TCBM, ICBA) and non-fullerene perylene diimide (PDI) derivatives (PDI-I to PDI-V). Critical photovoltaic parameters, including LUMO energy offsets (ΔE_LUMO), open-circuit voltages (V_oc), fill factors (FF), and power conversion efficiencies (PCE), were rigorously calculated. The optimal donor–acceptor pair, M4/PDI-III, demonstrated a predicted PCE of 10.2 %, highlighting favorable electronic alignments and a near-ideal LUMO offset (0.3 eV) critical for efficient exciton dissociation. Detailed structure–property analyses revealed that increased π-conjugation, backbone planarity, and strategically positioned electron-donating and electron-withdrawing substituents significantly influence photovoltaic performance by modulating frontier molecular orbital energies and electronic reactivity. These theoretical insights provide design guidance and outline plausible synthetic approaches.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113262"},"PeriodicalIF":4.9,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145269279","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":"Electrophoretically deposited 2D Ni–Fe LDH nanosheet thin films for enhanced oxygen evolution reaction activity","authors":"Prashant D. Sawant ,&nbsp;Shweta V. Talekar ,&nbsp;Shraddha A. Pawar ,&nbsp;Mayura J. Medhekar ,&nbsp;Ganesh L. Khande ,&nbsp;Sayali S. Kulkarni ,&nbsp;Navnath S. Padalkar ,&nbsp;Hemraj M. Yadav ,&nbsp;Jayavant L. Gunjakar","doi":"10.1016/j.jpcs.2025.113264","DOIUrl":"10.1016/j.jpcs.2025.113264","url":null,"abstract":"<div><div>The compact stacked structure of layered double hydroxide (LDHs) restricts the exposure of the electrocatalytic active sites; thus, developing low-dimensional LDH nanomaterials with expanded surface area is crucial for oxygen evolution reaction (OER). Developing 2-D monolayers of LDH by liquid phase delamination can expose numerous active sites without changing their structure and composition. Here, we report an efficient and green way to synthesize delaminated nickel-iron-LDH nanosheets (NFL-NSs) and use them to deposit thin film OER electrocatalyst electrodes. The NFL-NSs thin film exhibits outstanding oxygen evolution performance in alkaline conditions compared to the bulk nickel-iron-LDH (NFL). The NFL-NSs thin film exhibits a low overpotential of 234 mV at a current density of 10 mA cm⁻² and outstanding electrode kinetics with a Tafel slope of 56.5 mV dec⁻¹. The electrochemical impedance (EIS) spectrum shows a lower charge transfer resistance of NFL-NSs (1.65 Ω) than NFL. Moreover, they display a high electrochemical active surface area (ECSA)S of 13.12 cm² and enhanced electrocatalytic stability during the chronoamperometric test of 24 h. The excellent catalytic stability demonstrated NFL-NSs electrodes are robust electrocatalysts. This article provides an efficient delamination method of LDHs to get cost-effective electrocatalysts for the OER with more active sites.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113264"},"PeriodicalIF":4.9,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145269280","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":"Machine learning assisted designing of organic compounds with high enthalpy of melting for batteries","authors":"Nada Alfryyan ,&nbsp;Sufyan Ahmad ,&nbsp;Waqas Muqbool ,&nbsp;Khadijah Mohammedsaleh Katubi ,&nbsp;M.S. Al-Buriahi","doi":"10.1016/j.jpcs.2025.113263","DOIUrl":"10.1016/j.jpcs.2025.113263","url":null,"abstract":"<div><div>The thermal stability of organic materials plays a crucial role in the safe and efficient operation of next-generation batteries. This study presents a machine learning (ML)-assisted framework for predicting and designing organic compounds with high enthalpy of melting (ΔH_m), a key property for enhancing thermal robustness. A dataset comprising over 4800 compounds was used to train and validate multiple ML models based on RDKit-derived molecular descriptors. Among the evaluated algorithms, the neural network model showed the best generalization performance with minimal overfitting. This model was then applied to virtually screen more than 50,000 compounds from the Harvard Organic Photovoltaic Database, successfully identifying 50 top candidates with high ΔH_m and favorable synthetic accessibility. The results highlight the utility of ML in accelerating the discovery of thermally stable organic compounds for energy storage applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113263"},"PeriodicalIF":4.9,"publicationDate":"2025-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270313","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":"Magnetic composites obtained by H2 treatment of (Mg,Ni)3Si2O5(OH)4 phyllosilicate nanoscrolls","authors":"A.V. Shestakov ,&nbsp;N.A. Belskaya ,&nbsp;E.K. Khrapova ,&nbsp;I.V. Yatsyk ,&nbsp;I.I. Fazlizhanov ,&nbsp;R.G. Batulin ,&nbsp;R.M. Eremina ,&nbsp;A.A. Krasilin","doi":"10.1016/j.jpcs.2025.113229","DOIUrl":"10.1016/j.jpcs.2025.113229","url":null,"abstract":"<div><div>Among various layered silicate minerals, 1:1 phyllosilicates attract increased attention due to a possibility of spontaneous curling yielding nanotubes and nanoscrolls. Chemical conjunction of metal hydroxide and silica sheets opens wide perspectives for phyllosilicate application as reinforcing fillers, adsorbents, catalysts, and catalyst supports. However, magnetic behavior of both transition metal phyllosilicates and their modification products remains poorly studied. Here, we report on magnetic properties alterations of H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-treated (Mg<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>Ni<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>)₃Si₂O₅(OH)₄ <span><math><mrow><mo>(</mo><mi>x</mi><mo>=</mo><mn>2</mn><mo>/</mo><mn>3</mn><mo>,</mo><mn>1</mn><mo>)</mo></mrow></math></span> phyllosilicate nanoscrolls, studied by means of direct current magnetization (in the 4–300 K range) and electron spin resonance (in the 5–720 K range). Before the reduction, the nanoscrolls become predominantly ferromagnetic below 10 and 24 K for <span><math><mrow><mi>x</mi><mo>=</mo><mn>2</mn><mo>/</mo><mn>3</mn></mrow></math></span> and 1, respectively. Heat treatment induces Ni reduction in the form of 5–15 nm metal nanoparticle networks encapsulated in highly anisotropic initial phyllosilicate precursor. The resulting Ni-phyllosilicate composites are superparamagnetic near the room temperature, and transition to paramagnetic state occurs at 650 and 473 K, respectively. We believe that these composites may be perspective in the fields of targeted delivery, advanced water remediation, and local magnetic structure diagnostics.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113229"},"PeriodicalIF":4.9,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145269278","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":"DFT-based investigation of polymer components for concrete impregnation: Electronic and structural insights","authors":"Eyyüp Orhan ,&nbsp;Kübra Coşar ,&nbsp;Hüseyin Okan Anadut ,&nbsp;Uğur Soykan ,&nbsp;Fuat Köksal ,&nbsp;Yusuf Sert","doi":"10.1016/j.jpcs.2025.113252","DOIUrl":"10.1016/j.jpcs.2025.113252","url":null,"abstract":"<div><div>This study presents a systematic density functional theory (DFT) investigation of the structural, electronic, and vibrational properties of polymer components used in concrete impregnation, namely styrene, divinyl benzene, and benzoyl peroxide. The molecular geometries of monomers and their oligomeric structures were optimized, and their electronic descriptors were analyzed to provide insights into stability and reactivity. The calculated HOMO–LUMO energy gaps indicated semiconducting behavior for the monomers, while a significant band gap reduction was observed with increasing polymer chain length, suggesting enhanced charge-transfer ability and optical activity during polymerization. Vibrational frequency analysis confirmed the characteristic modes of functional groups responsible for polymerization. In addition, global reactivity descriptors such as hardness, softness, and electrophilicity were evaluated to elucidate the trends associated with molecular growth. The findings highlight the strong correlation between chain length and electronic stability, and provide predictive insights into the performance of polymer–concrete composites at the molecular level. This theoretical framework complements experimental studies and may guide the design of more durable polymer-modified concrete systems.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113252"},"PeriodicalIF":4.9,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270316","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":"Built-in potential engineering via C60 buffer layer for high-performance CsSnGeI3 QD/CsSnBr3 hybrid perovskite solar cells","authors":"Masood Mehrabian ,&nbsp;Pourya Norouzzadeh ,&nbsp;Rouhangiz Yahyabonyad ,&nbsp;Asmet N. Azizova ,&nbsp;Omid Akhavan","doi":"10.1016/j.jpcs.2025.113259","DOIUrl":"10.1016/j.jpcs.2025.113259","url":null,"abstract":"<div><div>In this study, we systematically investigated a dual-absorber solar-cell architecture under standard AM 1.5 (1-sun) illumination at 300 K using the SCAPS-1D simulation tool. The device configuration comprised an inorganic perovskite material, CsSnBr₃, as the primary light-absorbing layer, followed by a secondary absorber layer composed of CsGeSnI₃ quantum dots (QDs). The investigation primarily focused on evaluating the influence of a fullerene (C₆₀) interfacial buffer layer on the photovoltaic performance metrics of the device, including overall power conversion efficiency (PCE), fill factor (FF), short-circuit current density (J_SC), and open-circuit voltage (V_OC) within the FTO/TiO₂/CsSnBr₃/CsGeSnI₃ QD/P3HT/Ag device structure. Incorporation of the C₆₀ layer as an electron acceptor enhanced charge-carrier separation by inducing a favorable built-in electric field, which in turn facilitated more efficient charge extraction and transport and led to a marked improvement in power conversion efficiency (PCE). To further elucidate the role of the buffer layer, additional simulations were performed, capacitance-voltage (C–V) study, built-in electric field analyzing, carrier recombination and generation. An optimization study of the C₆₀ layer thickness showed that tuning this interfacial buffer to 300 nm yields a maximum power-conversion efficiency of 20.35 %, indicating the critical influence of layer thickness on device performance.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113259"},"PeriodicalIF":4.9,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145223383","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}