Journal of Physics and Chemistry of Solids最新文献

{"title":"Integration of SCAPS-1D and density functional theory for the performance evaluation of RbGeI3-based perovskite solar cell","authors":"","doi":"10.1016/j.jpcs.2024.112325","DOIUrl":"10.1016/j.jpcs.2024.112325","url":null,"abstract":"<div><p>The instability of organic-inorganic perovskites in the presence of heat, light, or moisture coupled with the presence of carcinogenic lead (Pb) motivated researchers to look for alternatives in the form of Pb-free all-inorganic perovskite materials as potential absorbers for designing stable and efficient solar cells. In this study, SCAPS-1D is utilized to study the photovoltaic performance of all-inorganic Pb-free RbGeI₃-based planar n-i-p perovskite solar cell (PSC). The optoelectronic characteristics of RbGeI₃ are obtained using WIEN2K within the density functional theory framework. Twenty-five different combinations of RbGeI₃-based device architectures with different ETLs and HTLs are explored out of which the best PSC architecture is chosen for further analysis. We show that the device structure FTO/TiO₂/RbGeI₃/PTAA/Au exhibited a remarkable power conversion efficiency (PCE) of 24.03 %, a high fill factor (FF) of 79.85 %, an open circuit voltage (V_oc) of 0.88 V, and a short circuit current density (J_sc) of 33.83 mA/cm². Enhanced optimized performance characteristic is obtained through the variation of the defect density, bandgap, and thickness of the RbGeI₃ layer. This paper proposes a new way of studying the photovoltaic characteristics of lead-free perovskite absorbers.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142230042","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":"ZnO/Gra/Si structure to improve photoelectric properties","authors":"","doi":"10.1016/j.jpcs.2024.112321","DOIUrl":"10.1016/j.jpcs.2024.112321","url":null,"abstract":"<div><p>To enhance the interface bonding and optoelectronic properties of ZnO/Si, we employed graphene (Gra) as a buffer layer to mitigate lattice mismatch. Density functional theory (DFT) was utilized to analyze the impact of graphene insertion on the interface structure and optoelectronic properties of ZnO/Si. Our findings indicate strong covalent bonds within the ZnO/Si interface, whereas the ZnO/Gra/Si interface exhibits van der Waals interactions. Additionally, the incorporation of graphene shifts the valence band of ZnO/Gra/Si closer to the conduction band, significantly improving its conductivity. Moreover, ZnO/Gra/Si demonstrates a 74 % increase in visible light utilization compared to ZnO/Si, highlighting the substantial potential of this sandwich structure in solar cell applications.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142163655","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":"Core-shell like rGO coated Co9S8 hollow dodecahedron for enhanced oxygen evolution reaction","authors":"","doi":"10.1016/j.jpcs.2024.112318","DOIUrl":"10.1016/j.jpcs.2024.112318","url":null,"abstract":"<div><p>The development of low-cost, high-activity, high-durability non-precious metal OER electrocatalysts is still the most critical bottleneck for the preparation of clean-energy by water splitting. In this thesis, the Co₉S₈@rGO heterogeneous interface was constructed to optimize the electron transport pathway and enhance the active site to improve the OER activity. The ZIF-67 dodecahedron was used as a template to prepare Co₉S₈ with a hollow dodecahedron structure using the hydrothermal method and annealing treatment to shorten the charge transport path and increase its specific surface area. Subsequently, a protective shell layer of rGO with good conductivity and stability was wrapped around the Co₉S₈ catalyst core by the construction of a Co₉S₈@rGO core-shell heterostructure. It was found that the 30 % Co₉S₈@rGO core-shell heterostructure not only reduced the overpotential (190 mV at 10 mA cm⁻²) and tafel slope (66.48 mV dec⁻¹) but also improved the stability compared to Co₉S₈. The density of states and the Gibbs free energy of HO*, O* and HOO* intermediates of Co₉S₈@rGO were investigated by first-principles theoretical calculations according to density functional theory (DFT). The DFT calculation results showed that the Gibbs free energy (<span><math><mrow><mo>Δ</mo><msubsup><mi>G</mi><mn>3</mn><mn>0</mn></msubsup></mrow></math></span>) of Co₉S₈@rGO core-shell heterostructure was lower than that of Co₉S₈ in the rate-control step, which leaded to the decrease of overpotential and was beneficial to the OER reaction.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142173292","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 PEO: LiDFOB based nanocomposite solid polymer electrolytes via incorporation of POSS-PEG13.3 hybrid nanoparticles for solid-state Li-ion batteries","authors":"","doi":"10.1016/j.jpcs.2024.112319","DOIUrl":"10.1016/j.jpcs.2024.112319","url":null,"abstract":"<div><p>The addition of organic-inorganic hybrid nanoparticles presents a promising avenue for enhancing both the ionic conductivity at room temperature and the mechanical resilience of solid polymer electrolytes (SPEs). In this study, a novel nanocomposite solid polymer electrolytes (NSPEs) based on poly(ethylene oxide)-lithium difluoro(oxalato)borate (PEO₂₀-LiDFOB) incorporating polyhedral oligomeric silsesquioxane–poly(ethylene glycol) (POSS–PEG_13.3) hybrid nanoparticles were developed. And also reported the effect of POSS-PEG_13.3 hybrid nanoparticles on the structural, thermal, electrical, mechanical, and electrochemical properties of the (PEO₂₀-LiDFOB) SPE. X-ray diffraction (XRD), differential scanning calorimetry analysis (DSC) and polarized optical microscopy (POM) revealed that the POSS-PEG_13.3 hybrid nanoparticles greatly reduced the crystallinity. The NSPE with 40 wt% of POSS-PEG_13.3 exhibit markedly improved thermal stability and Young's modulus compared to electrolytes without the POSS-PEG_13.3 component. The NSPE with 40 wt% of POSS-PEG_13.3 exhibits the maximum ionic conductivity of 1.41 × 10⁻⁵ S/cm at 30 °C. The electrochemical stability of the optimum conducting composition is 3.8 V. The cell provided a maximum discharge capacity of 158 mAh g⁻¹ at 0.1C-rate with extremely good capacity retention up to 50 cycles. According to the test results, the electrolyte was determined to be a better contender than conventional organic liquid electrolytes for lithium-ion batteries.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142157728","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-step growth of additive free Ni-BDC electrode as high performance asymmetric supercapacitor device","authors":"","doi":"10.1016/j.jpcs.2024.112320","DOIUrl":"10.1016/j.jpcs.2024.112320","url":null,"abstract":"<div><p>The pristine nickel metal-organic framework (Ni-BDC) without the inclusion of any external agents has been successfully synthesized by the solvothermal method because of its excellent conductive frame network and electrochemical activities. Electrochemical investigations unveiled that the synthesized Ni-BDC exhibited outstanding specific capacity, reaching an impressive 707.85 C/g at 1 A/g, a record-breaking achievement within the realm of pristine Ni-BDC materials, as per our comprehensive analysis. Synthesized material demonstrates capacity persistence of 75.5 % across 2200 charge-discharge rotations at 10 A/g. The microsheet-like structure of Ni-BDC enhances the number of electrochemically active sites and suppresses the distance for ion intercalation and deintercalation, thereby enhancing its electrochemical performance. Furthermore, to delve into the practical applications of Ni-BDC in real-world scenarios, we have fabricated a Ni-BDC//AC-based asymmetrical supercapacitor device. At a current density of 2 A/g, the asymmetric device has an optimum capacitance (244.3 F/g at 2 A/g) with a high specific energy of 66.5 Wh/kg at a specific power value of 579.6 W/kg. The device demonstrates a remarkable 91.6 % capacitance retention at 8 A/g throughout 4500 GCD cycles. After charging the Ni-BDC//AC asymmetric device for just 1 min, it successfully powered a green LED light for 47 min by combining three devices in a series. These findings collectively suggest that Ni-BDC is a viable material for electrodes with fantastic characteristics for supercapacitors.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142163768","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":"Exploration of near room temperature magnetoelectric coupling in BaFe10Sc2O19:KNbO3 composite","authors":"","doi":"10.1016/j.jpcs.2024.112309","DOIUrl":"10.1016/j.jpcs.2024.112309","url":null,"abstract":"<div><p>The consequential experimental endeavour has been undertaken to investigate and control the strain-mediated coupling of the magnetic and electric properties of the composite systems composed of Sc-doped BaFe₁₂O₁₉ and KNbO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>. A distinct non-disperse ferroelectric-like anomaly is observed <em>T</em><span><math><msub><mrow></mrow><mrow><mi>k</mi><mi>i</mi><mi>n</mi><mi>k</mi></mrow></msub></math></span> <span><math><mo>∼</mo></math></span> 265 K, which concomitantly coincides with the magnetic <em>T</em><span><math><msub><mrow></mrow><mrow><mi>c</mi><mi>o</mi><mi>n</mi><mi>e</mi></mrow></msub></math></span> transition. The observation of external magnetic field dependence dielectric response shows a noticeable decrease in permittivity values, indicating a negative magnetodielectric response. The maximum intrinsic magnetodielectric response is seen in the vicinity of room temperature with the magnetodielectric ratio of 5.4% @ 1 kHz. The linearity of <span><math><mrow><mo>−</mo><mi>Δ</mi><msup><mrow><mi>ɛ</mi></mrow><mrow><mo>′</mo></mrow></msup><mrow><mo>(</mo><mi>H</mi><mo>)</mo></mrow><mtext>%</mtext></mrow></math></span> vs. <em>M</em><span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span> plot is phenomenologically described with the Ginzburg–Landau theory with the magnetoelectric coupling term <span><math><mi>γ</mi></math></span><em>P</em><span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span><em>M</em><span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span>. The magnetoelectric coupling relies on strain to induce crystal deformations (flexomagnetoelectric response) on either the ferroelectric phase through magnetostriction or in the magnetic phase through the converse piezoelectric effect. Strain-induced changes in the magnetic as well as dielectric properties of the composites lead to strong magnetoelectric coupling to throw more light exploring a potential candidate for room-temperature multiferroic materials.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142173293","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 Ag/Mn3O4 composite nanorods as an attractive battery-type electrode material for supercapacitors","authors":"","doi":"10.1016/j.jpcs.2024.112310","DOIUrl":"10.1016/j.jpcs.2024.112310","url":null,"abstract":"<div><p>Manganese oxide (Mn_XO_X) nanoparticles have garnered significant interest for use in supercapacitor applications. Herein, Ag/Mn₃O₄ nanocomposite is successfully synthesized using the sol-gel technique, with <em>Withania somnifera</em> leaf extract serving as a reducing agent. SEM analysis confirmed the formation of Ag/Mn₃O₄ nanorods, while absorbance peaks revealed at 442 and 323 nm, further validating the composite's formation of Ag/Mn₃O₄. This was also corroborated by XRD pattern. The elemental composition analysed through EDAX analysis supported the result of composite synthesis. Subsequently, Ag/Mn₃O₄ nanocomposite was prepared as an electrode, and its electrochemical performance was evaluated. Supercapacitor studies indicated that the cyclic voltammetry curves exhibited Faradaic behaviour with a discussion on the potential contribution of Faradaic ions, which resulted in the classification of the electrode as a battery-type electrode. The fabricated Ag/Mn₃O₄ electrode demonstrated a specific capacitance of 338 Fg^-1 at a current density 1 Ag^-1, with cyclic retention of 87.35 %. Hence, the Ag/Mn₃O₄ electrode is deemed highly suitable for electrochemical energy storage applications.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142157727","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":"Current matching and filtered spectrum analysis of wide-bandgap/narrow-bandgap perovskite/CIGS tandem solar cells: A numerical study of 34.52 % efficiency potential","authors":"","doi":"10.1016/j.jpcs.2024.112300","DOIUrl":"10.1016/j.jpcs.2024.112300","url":null,"abstract":"<div><p>Perovskite (PVK) materials with wide-bandgap (W_BG) play a crucial role in achieving high-performance tandem devices but phase segregation and open-circuit voltage (V_OC) loss hinders in surpassing the efficiency of single-junction solar cells. Present work discloses a numerical simulation which has been carried out using a W_BG material CH₃NH₃PbI_3-xCl_x of bandgap (E_g) 1.65eV as an absorber layer of the top cell (T_CELL) and a Cu(In,Ga)Se₂-based cell having narrow-bandgap (N_BG) of E_g (1.27eV) has been used as bottom cell (B_CELL). The T_CELL utilizes polyethyleneimine ethoxylated (PEIE) interfacial layer to promote charge-collection and charge-tunneling. The T_CELL and B_CELL have been optimized by various optimization processes such as simultaneous thickness variation of active-region with defect density (DD), variation of interface defect density (IDD) with solar-cell parameters a commendable power conversion efficiency (PCE) of 27.06 %, and 26.77 % has been achieved for respective solar-devices. Variations of numerous electron transport layer (ETL) and hole transport layer (HTL) have also been performed to acquire highly optimized T_CELL. Thus, a perovskite/CIGS tandem solar cell (PVK/CIGS-TSC) device has been obtained using filtered-spectra analysis and current-matching (method which display a promising photovoltaic (PV) parameter with a high V_OC of 2.29 V, short-circuit current density (J_SC) of 17.41 mA/cm², fill factor (FF) of 86.45 % and PCE of 34.47 %. These discoveries hold significant promise for the future development of TSCs.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142163773","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":"Structural, optoelectronic, mechanical and thermoelectric properties of ZrO2 via band engineering with Nb doping","authors":"","doi":"10.1016/j.jpcs.2024.112308","DOIUrl":"10.1016/j.jpcs.2024.112308","url":null,"abstract":"<div><p>The study investigates the structural, mechanical, optoelectronic, and thermoelectric properties of pure and doped ZrO2 using WIEN2k. The goal is to evaluate their potential contribution to future thermoelectric and photovoltaic systems. Thermodynamic stability is confirmed through molecular dynamic simulations, while mechanical stability is confirmed through mechanical features. The electronic characteristics are determined using the GGA-PBE functional. For pristine, 25 % doped, and 50 % doped ZrO₂, the measured band gaps were 3.10, 2.92, and 2.73eV, respectively. Significant absorption and conductivity are found in the examined optical properties, together with decreased reflectance and optical loss, which points to a lower rate of electron-hole pair recombination. At lower temperatures, the thermoelectric properties show a noteworthy ZT. As a result, these materials may efficiently transform thermal energy into useful electrical power and offer a considerable potential for optoelectronic technology.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142173295","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":"Development of MOF-derived zinc oxide/cobalt oxide@carbon nanospheres composite for improved methanol electro-oxidation","authors":"","doi":"10.1016/j.jpcs.2024.112304","DOIUrl":"10.1016/j.jpcs.2024.112304","url":null,"abstract":"<div><p>Developing efficient and robust electrocatalysts for methanol electro-oxidation is crucial to advancing direct methanol fuel cells (DMFCs). In this study, we investigated the catalytic properties of ZnO/Co₃O₄, derived from a metal-organic framework (MOF), and its combination with carbon nanospheres (CNS) synthesized from glucose for the electrocatalytic oxidation of methanol. The MOF-derived ZnO/Co₃O₄ was synthesized via the simple co-precipitation method and the CNS was produced using the hydrothermal method. The characterization of ZnO/Co₃O₄@CNS nanocomposite was conducted using XRD (X-ray diffraction), HR-TEM (High-resolution Transmission Electron Microscopy), FESEM (Field Emission Scanning Electron Microscopy), and ATR-IR (Attenuated Total Reflectance-Infrared) spectroscopy. These results confirmed that CNS could be incorporated into the MOF composite without disrupting its crystalline structures. By cyclic voltammetry (CV), the electrocatalytic performance was evaluated using a mixture of 1 M methanol and 1 M KOH on a modified glassy carbon electrode (GCE). Due to its more electroactive sites, high electrochemical surface area, and synergistic effect, the ZnO/Co₃O₄@CNS nanocomposite exhibited significantly enhanced electrocatalytic performance, delivering a high current density of 118.98 mA mg⁻¹ at 0.6 V with a scan rate of 50 mV/s. These outcomes highlight the potential of the ZnO/Co₃O₄@CNS nanocomposite as a leading catalyst for methanol oxidation in DMFCs.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142168381","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}