Ji Hua, Fang-yan Chen, Yu-bin Tang, Sheng-geng Zhao, Xin-gang Wang, Wen-qian Sun, Jie-tong Yang
{"title":"Fabrication of a novel Z-scheme p-n heterojunction photocatalyst 0D/3D CeVO4/MIL-88(A): enhanced photocatalytic performance and mechanism insight","authors":"Ji Hua, Fang-yan Chen, Yu-bin Tang, Sheng-geng Zhao, Xin-gang Wang, Wen-qian Sun, Jie-tong Yang","doi":"10.1016/j.jpcs.2025.112969","DOIUrl":"10.1016/j.jpcs.2025.112969","url":null,"abstract":"<div><div>This article aims to synthesize an efficient catalyst for the photocatalytic degradation of antibiotics in an aqueous environment. To this end,zero-dimensional (0D) CeVO<sub>4</sub> nanoparticles were encapsulated on the spindle shaped (3D) MIL-88 (A) surface to fabricate a CeVO<sub>4</sub>/MIL-88 (A) p-n heterojunction photocatalyst by using solvothermal method, aiming at increasing the active sites of the composite photocatalyst. The prepared photocatalysts were characterized using SEM, FT-IR, XRD, XPS and UV–vis spectra. The photocatalytic degradation efficiency of tetracycline hydrochloride (TC) under visible light irradiation were used to assess the photocatalytic activity of the prepared composites. The results indicated that the CVM2 heterojunction photocatalyst fabricated under the optimized conditions (with a CeVO<sub>4</sub> mass ratio of 20 %) had the strongest photocatalytic activity. Under the irradiation of visible light for 120 min, the photocatalytic degradation efficiency of CVM2 to TC (10 mg/L) in water reached 81 %, which was marked higher than that of MIL-88 (A) and CeVO<sub>4</sub>. Superoxide radicals were the main active species in the reaction system, and hydroxyl radicals and holes also contribute to the degradation of TC. Cations such as Ca<sup>2+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Mn<sup>2+</sup>, and anions such as Cl<sup>−</sup>, CO<sub>3</sub><sup>2−</sup>, and natural organic compound FA did not have an obvious impact on TC degradation. The reason for the improvement of the photocatalytic performance of composite material CVM2 was due to the formation of a p-n internal electric field at the interface between CeVO<sub>4</sub> and MIL-88 (A), which enhances the separation and transfer ability of photogenerated charges on the surface of the composite material.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112969"},"PeriodicalIF":4.3,"publicationDate":"2025-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144365131","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}
C. Bourahla , F. Chiker , H. Khachai , R. Khenata , A. Bouhemadou , Devraj Singh , S. Bin-Omran , R.D. Eithiraj , Hamad R. Jappor , Saleem A. Khan
{"title":"Unveiling the structural, optical coating and thermoelectric characteristics of kesterite-quaternary chalcogenides Ag2InGaX4 (X = S, Se, Te) via DFT study","authors":"C. Bourahla , F. Chiker , H. Khachai , R. Khenata , A. Bouhemadou , Devraj Singh , S. Bin-Omran , R.D. Eithiraj , Hamad R. Jappor , Saleem A. Khan","doi":"10.1016/j.jpcs.2025.112970","DOIUrl":"10.1016/j.jpcs.2025.112970","url":null,"abstract":"<div><div>This study explores the distinctive features of novel kesterite-type chalcogenide semiconductor materials through a new scheme designated as I<sub>2</sub>-III-III-VI<sub>4</sub>, focusing on Ag<sub>2</sub>InGaX<sub>4</sub> (X = S, Se, Te). The investigation employs density functional theory (DFT) using the advanced all-electron full potential linear augmented plane wave(FP-LAPW) method. The exchange-correlation potential is assessed through the Perdew–Burke–Ernzerhof (PBE) parameterization, complemented by the Tran–Blaha modified Becke–Johnson (TB-mBJ) exchange potential estimation.Furthermore, thermodynamic parameters are analyzed in relation to temperature and pressure for the selected materials, utilizing the quasi-harmonic model. The electronic structure analysis reveals that Ag<sub>2</sub>InGaX<sub>4</sub> (X = S, Se, Te) materials display semiconducting behavior, with direct band gaps measured at 1.9 eV, 1.1 eV, and 0.86 eV, respectively.Moreover, the predicted refractive index, absorption coefficient, dielectric function, absorbance, transmittance and reflectance revealed that Ag<sub>2</sub>InGaX<sub>4</sub> (X = S, Se, Te) are promising materials for photovoltaic and optoelectronic devices. Furthermore, the analysis of thermoelectric properties considering the Seebeck coefficient, thermal conductivity, electronic conductivity, and highly valued figures of merit showed that the studied kesterite-type compounds have strong potential for applications in the fields of thermoelectric power energy.Finally, all these results are considered favorable and appropriate as per the characteristics mentioned earlier, and their potential advantages and applications in advanced hybrid photovoltaic and thermoelectric systems have been highlighted. It has been declared that this study's attained results were considered a prediction in this kesterite family.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112970"},"PeriodicalIF":4.3,"publicationDate":"2025-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144471879","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":"Harnessing Z-scheme mechanism for the degradation of methyl orange and sulfamethoxazole using magnesium aluminate and bismuth oxide nanocomposite","authors":"Ancy Kurian, Sumathi Shanmugam","doi":"10.1016/j.jpcs.2025.112966","DOIUrl":"10.1016/j.jpcs.2025.112966","url":null,"abstract":"<div><div>Advanced photocatalytic systems are a critical area of research in addressing global water pollution challenges. This study investigates the coactive effect of MgAl<sub>2</sub>O<sub>4</sub>/Bi<sub>2</sub>O<sub>3</sub> nanocomposite for the degradation of organic pollutants, specifically methyl orange and sulfamethoxazole. The nanocomposite was synthesized using conventional solid-state method and characterized by analytical techniques. The photocatalytic activity of the MgAl<sub>2</sub>O<sub>4</sub>/Bi<sub>2</sub>O<sub>3</sub> nanocomposite was evaluated under visible light and UV light irradiation. Results demonstrated that enhanced degradation efficiency using composite for both methyl orange and sulfamethoxazole compared to individual MgAl<sub>2</sub>O<sub>4</sub> and Bi<sub>2</sub>O<sub>3</sub> nanoparticles. The nanocomposite exhibited 94 % degradation of methyl orange and 95 % degradation of sulfamethoxazole within 120 min and 60 min under optimized conditions. The synergistic effect was attributed to improve the charge separation and enhanced light absorption. The nanocomposite exhibited excellent stability and reusability even after four cycles. This study highlights the potential of MgAl<sub>2</sub>O<sub>4</sub>/Bi<sub>2</sub>O<sub>3</sub> nanocomposite as an efficient and sustainable photocatalyst for the remediation of organic pollutants in wastewater treatment applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112966"},"PeriodicalIF":4.3,"publicationDate":"2025-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144365132","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}
Doyeop Kim , Seungman Han , Jeongdae Seo , Hanul Kim , Seungjae Lim , Minwoo Jang , Kitae Eom , Jae-Ung Lee , Hyungwoo Lee
{"title":"Unveiling hidden charge traps in SrTiO3: TiSr antisite defects","authors":"Doyeop Kim , Seungman Han , Jeongdae Seo , Hanul Kim , Seungjae Lim , Minwoo Jang , Kitae Eom , Jae-Ung Lee , Hyungwoo Lee","doi":"10.1016/j.jpcs.2025.112971","DOIUrl":"10.1016/j.jpcs.2025.112971","url":null,"abstract":"<div><div>In oxide-based electronic systems, polar point defects act as charge traps and strongly influence the electrical properties of these systems. While cation antisite defects are commonly present in oxides and give rise to intriguing physical phenomena such as ferroelectricity, spin ordering, and cathodoluminescence, their fundamental charge trapping characteristics remain elusive. Herein, we demonstrate that antisite Ti defects (Ti<sub>Sr</sub>) can serve as significant charge traps in SrTiO<sub>3</sub> (STO). The formation of Ti<sub>Sr</sub> defects was precisely controlled by adjusting the cation stoichiometry of STO, as verified by low-temperature photoluminescence and Raman spectroscopy. The charge trapping of Ti<sub>Sr</sub> defects was then directly examined through low-frequency noise measurements of ultrathin SrRuO<sub>3</sub> (SRO) channels, which were <em>in-situ</em> grown on the stoichiometry-controlled STO. The SRO channel on STO films with a higher density of Ti<sub>Sr</sub> defects shows a unique feature of two Lorentzian noise components, while that on stoichiometric STO exhibits a typical 1/<em>f</em>-type noise. Our analysis of the thermal activation process reveals that Ti<sub>Sr</sub> defect-induced charge trapping can occur with a quite low activation energy of ∼0.044 eV due to interfacial band shift. These results suggest that cation-related point defects, which have previously been underestimated, can significantly impact the electronic properties of oxide-based electronic systems.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112971"},"PeriodicalIF":4.3,"publicationDate":"2025-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144481652","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":"Scalable oxygen vacancy by aliovalent charge-compensation doping in tetragonal zirconium oxide nanoparticles for energy storage applications","authors":"Palani Periyasamy , Mageswari Munusamy , Santhosh Sacratees , Bakkiyaraj Ramanujam , Rajasekaran Loganathan","doi":"10.1016/j.jpcs.2025.112963","DOIUrl":"10.1016/j.jpcs.2025.112963","url":null,"abstract":"<div><div>Scalable oxygen vacancies achieved from aliovalent doping of Fe<sup>3+</sup>/Co<sup>2+</sup>/Ni<sup>2+</sup> ions in Zr<sup>4+</sup> position of zirconium dioxide nanoparticles by co-precipitation method. The work aims to identify the modifications in the valence band states due to oxygen deficiency by charge-compensation and its effect on optical, dielectric and electrochemical charge storage capacity of zirconium oxide samples. All samples are crystallized into tetragonal structure, x-ray photoelectron core level spectrum identifies the presence of multiple charge states of elements and quantify their oxygen vacancies. Deconvoluted valence band spectrum identifies its contributed elemental states, help to measure Fermi energy and modification in the valence band edge values of three samples. The band gap of pristine samples were reported about 5 eV but measured direct band gap energy ranges from 2.0 to 3.7 eV and indirect band gap value ranges from 1.95 to 3.34 eV were calculated and exact transitions occurred were analysed using Urbach energy calculations. Dielectric and electrochemical results confirmed that all samples possess their unique values which is relatable to the valence band states and band edge value. Comparing three samples, cobalt doped zirconium oxide (CZO) sample showed better dielectric property, electrochemical energy storage with good retention of about 94 % at room temperature, 75 % at 40 °C and 100 % at 60 °C up to 1000 cycles. The superior performance of CZO compared to other two samples was justified using changes in the band gap edge, valence band states and multiple oxidation states of elements. The favourable re-arrangement of electronic states are responsible for high electronic conduction that leads better electrochemical performance in CZO.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112963"},"PeriodicalIF":4.3,"publicationDate":"2025-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144471881","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":"Defective iron doped nickel sulfide as electrocatalyst for hydrogen evolution reaction","authors":"Shraddhanjali Senapati , Lingaraj Pradhan , Bishnupad Mohanty , Rajaram Bal , Manoj Mohapatra , Bijayalaxmi Jena","doi":"10.1016/j.jpcs.2025.112924","DOIUrl":"10.1016/j.jpcs.2025.112924","url":null,"abstract":"<div><div>Exploring efficient and economic electrocatalyst to replace the expensive noble metal based materials toward the hydrogen evolution reaction has indispensable role for water splitting reaction. NiFe based materials have good hydrogen and oxygen evolution reaction efficiency but still were further explored to enhance their catalytic activity. In this work, we report, Fe doped NiS electrocatalyst for water electrolysis process. Additionally, the improvement of activity was done by creating sulphur vacancy following in situ NaBH<sub>4</sub> treatment in Fe doped NiS electrocatalyst, and named as Vs-Fe doped NiS. The catalyst exhibits magnificent HER performance with ultralow overpotential of 88 mV and 117 mV at a current density of 10 mA/cm<sup>2</sup> (J<sub>10</sub>) and 20 mA/cm<sup>2</sup> (J<sub>20</sub>), having a low Tafel slope value of 61 mV/dec in 1 M KOH solution. This material is highly stable for 12 h. Fe doping and vacancy creation in NiS results in an increase in charge movement, higher surface area and hence improved efficiency.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112924"},"PeriodicalIF":4.3,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144338914","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":"Reassessing the interpretation of current/voltage and steady–state photocarrier grating measurements in CH3NH3PbI3 perovskite films across device-operation temperatures","authors":"M. Córdoba , M. Berruet , K. Taretto","doi":"10.1016/j.jpcs.2025.112961","DOIUrl":"10.1016/j.jpcs.2025.112961","url":null,"abstract":"<div><div>The temperature dependence of optoelectronic parameters in halide perovskites is challenging to access due to the interplay between ionic migration, electronic transport, and structural phase transitions. This study combines current/voltage <em>J(V)</em> characteristics and steady-state photocarrier grating (SSPG) measurements, integrating classical and perovskite-specific physics. The forward <em>J(V)</em> curves reveal a transition from a sub–Ohmic regime to higher-order regimes, governed by ion dynamics. Assuming that grain boundaries hinder ion diffusion, the time and temperature required for this transition provide critical material parameters. In solution-prepared MAPI films, we determine an activation energy of 0.43 eV for the apparent dielectric constant and a room-temperature ion diffusion coefficient of 1.4 × 10<sup>−11</sup> cm<sup>2</sup>/s with an activation energy of 0.48 eV, consistent with published values obtained by more sophisticated methods. Under illumination, <em>J(V)</em> curves show increased photoconductivity with temperature, with activation energies between 0.12 and 0.25 eV, explained by recombination dominated by shallow defects. SSPG measurements indicate ambipolar diffusion lengths of 100–200 nm at room temperature, increasing tenfold at 65 °C, i.e. in the cubic phase. This increase is attributed to a rise in dielectric relaxation time above the tetragonal-to-cubic phase transition at 40 °C, rather than enhanced carrier lifetimes, providing new insights into perovskite characterization.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112961"},"PeriodicalIF":4.3,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144481653","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 photovoltaic potential of group IV ternary Si1-x-yGeySnx alloys in solar cells: An in-depth numerical Analysis","authors":"Nikita , Jaspinder Kaur , Preeti Verma , Ajay Kumar Sharma , Jaya Madan , Rahul Pandey , Rikmantra Basu","doi":"10.1016/j.jpcs.2025.112936","DOIUrl":"10.1016/j.jpcs.2025.112936","url":null,"abstract":"<div><div>Group IV compound semiconductors consisting of silicon (Si), germanium (Ge), and tin (Sn) based Si<sub>1-x-y</sub>Ge<sub>y</sub>Sn<sub>x</sub> alloys are promising materials for next-generation photovoltaic (PV) applications because of their tunable bandgap and compatibility with existing Si technology. These materials are the backbone for the emerging field of Si Photonics as well. This study systematically explores the PV performance of Si<sub>1-x-y</sub>Ge<sub>y</sub>Sn<sub>x</sub> -based solar cells by varying the Ge composition (y = 0.25, 0.30, 0.35, 0.40). The structure incorporates WS<sub>2</sub> as an electron transport layer (ETL) and Cu<sub>2</sub>O as a hole transport layer (HTL). The simulation for investigating the performance of Cu<sub>2</sub>O/Si<sub>1-x-y</sub>Ge<sub>y</sub>Sn<sub>x</sub>/WS<sub>2</sub>/FTO solar cell structures provides insights into key performance by optimizing the absorber layer Si<sub>1-x-y</sub>Ge<sub>y</sub>Sn<sub>x</sub> composition, absorber and transport layer thicknesses, absorber layer defect density, and interface defect density, etc. The optimized device resulted in a conversion efficiency of 24.45 % at 0.25 of Ge composition in Si<sub>1-x-y</sub>Ge<sub>y</sub>Sn<sub>x</sub>, Open-circuit voltage (V<sub>OC</sub>) of 0.97 V, Short-circuit current density (J<sub>SC</sub>) of 28.93 mA/cm<sup>2</sup>, Fill factor (FF) of 86.94 %. The findings provide insights into optimizing Group IV Si<sub>1-x-y</sub>Ge<sub>y</sub>Sn<sub>x</sub> -based solar cells and to the best of the knowledge of the authors, this is the first attempt to work on advanced numerical simulation on group IV ternary alloy-based solar cell structures. The results reported in this study may pave the way for the development of advanced high-efficiency group IV alloy-based solar cells in the future.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112936"},"PeriodicalIF":4.3,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144491933","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}
Fizza Aftab , G. Murtaza , Sundas Ajmal , Ahmad Ayyaz , Ali Akremi , Samah Al-Qaisi , Hind Albalawi , Mohd Taukeer Khan
{"title":"First-principles investigation of transition metal-substituted layered oxides KMn2/3TM1/3O2 (TM = Cr, Nb, Ag) as promising cathode materials for potassium-ion batteries","authors":"Fizza Aftab , G. Murtaza , Sundas Ajmal , Ahmad Ayyaz , Ali Akremi , Samah Al-Qaisi , Hind Albalawi , Mohd Taukeer Khan","doi":"10.1016/j.jpcs.2025.112962","DOIUrl":"10.1016/j.jpcs.2025.112962","url":null,"abstract":"<div><div>Extensive research is currently in progress on Potassium-ion batteries (PIBs) as a viable substitute for lithium-ion batteries (LIBs) due to the necessity of high-performance and reasonably priced energy storage devices. Manganese-based layered oxides have gained attention as possible cathodes due to their low cost, high theoretical capacity, and natural availability. In this work, to minimize the distortion that compromises structural performance and stability, a series of transition metal-substituted Manganese-based layered oxides KMn<sub>2/3</sub>TM<sub>1/3</sub>O<sub>2</sub> (where TM = Cr, Nb, Ag),are explored for their structural, electronic, magnetic, thermoelectric, and electrochemical, properties as potential cathodes for PIBs using first-principles calculations. Our DFT analysis shows that Mn-3d orbitals are the primary cause of states close to the Fermi level, with O-2p orbitals playing a significant role. KMn<sub>2/3</sub>Ag<sub>1/3</sub>O<sub>2</sub> has the highest theoretical voltage of 3.96 V among the studied compounds but lacks structural stability. With a theoretical voltage of 3.0 V and a reversible 214 mAh g<sup>−1</sup> capacity, KMn<sub>2/3</sub>Cr<sub>1/3</sub>O<sub>2</sub> exhibits the most stable and excellent electrochemical performance among the studied compositions. The results have suggested that KMn<sub>2/3</sub>TM<sub>1/3</sub>O<sub>2</sub> (where TM = Cr, Nb, Ag) are promising cathode materials for high-rate PIBs applications by combining theoretical capacity, voltage, and stability evaluations.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112962"},"PeriodicalIF":4.3,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144491398","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":"Optimized integration of shape-tailored metallic nanostructures for performance enhancement in all-inorganic perovskite solar cells","authors":"Swagata Bankura, Abhijit Biswas","doi":"10.1016/j.jpcs.2025.112942","DOIUrl":"10.1016/j.jpcs.2025.112942","url":null,"abstract":"<div><div><em>–</em> All-inorganic halide perovskite absorbers promise to revolutionize perovskite solar cells (PSCs). Utilizing the three dimensional (3-D) finite-difference time-domain and charge methodology of the Lumerical suite, this study reports analysis and comparison of optical performances of all-inorganic halide PSCs comprising three different metallic nanostructures: moth-eye, cylindrical pillar, and pyramidal in the CsPbI<sub>3</sub> absorber, along with its planar counterpart. Our results reveal that the integration of Ni nanostructures yields better photovoltaic performance compared to other metals such as Al, Au, and Ag. Moreover, among different nanostructures, the incorporation of pyramidal nanostructures of Ni facilitates superior light absorption, enhanced short circuit current density, increased carrier generation rate which eventually results in a high ultimate efficiency of 32.80 % and excellent PCE of 23.32 % for ITO/TiO<sub>2</sub>/CsPbI<sub>3</sub>/Spiro-OMeTAD/Al PSCs. This advancement emphasizes the role of precise solar cell design in enhancing all-inorganic PSC efficiency.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112942"},"PeriodicalIF":4.3,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144338916","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}