Journal of Physics and Chemistry of Solids最新文献

{"title":"Investigation of dual absorbers with novel MXene doped perovskite for Extraordinary performance of perovskite solar cells","authors":"Sagar Bhattarai ,&nbsp;K. Deepthi Jayan ,&nbsp;Prakash Kanjariya ,&nbsp;Pawan Sharma ,&nbsp;Ramneet Kaur ,&nbsp;Jaya Madan ,&nbsp;Mohd Zahid Ansari ,&nbsp;Saikh Mohammad Wabaidur ,&nbsp;Rahul Pandey","doi":"10.1016/j.jpcs.2025.112643","DOIUrl":"10.1016/j.jpcs.2025.112643","url":null,"abstract":"<div><div>This study focuses on the numerical modeling of methylammonium lead halide (MAPbl_3-XCl_X) based perovskite solar cells (PSCs) under optimal conditions. The selection of two perovskite materials, MAPbl_3-XCl_X and MAPbI₃+Ti₃C₂, as the light absorber is advantageous due to their ability to achieve a broader absorption spectrum, with both materials having a bandgap in the range of 1.55 eV–1.6 eV, which is comparable to that of methylammonium lead iodide (MAPbI₃). While these materials still contain lead and thus share the same toxicity concerns, the introduction of MXenes like Ti₃C₂ enhances stability, improves charge transport, and increases overall efficiency, making them more viable for long-term applications. To further enhance device efficiency, selecting stable and high-performing carrier transport materials (CTMs) is a key strategy. Among the proposed options, the combination of Spiro-OMeTAD and ZnO as CTMs, along with an optimized thickness of the MAPbl_3-XCl_X and MAPbI₃+Ti₃C₂ layers, resulted in a higher power conversion efficiency (PCE) of 27.12 % under AM1.5 photo illumination. Moreover, minimizing defects in PSC devices is crucial for further optimization and future advancements.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112643"},"PeriodicalIF":4.3,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143464051","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":"Influence of metalloid elements (Ge, As and In) on the electronic and optical properties of GaN semiconductor: A first-principles investigation","authors":"Tianrun Zheng","doi":"10.1016/j.jpcs.2025.112636","DOIUrl":"10.1016/j.jpcs.2025.112636","url":null,"abstract":"<div><div>GaN is recognized as the fascinating third generation semiconductor material because of the wide band gap, good electronic mobility and high breakdown electric field. However, the improvement of electronic and optical properties is very significance so as to meet the demand of the future optoelectronic devices. To improve the electronic and optical properties of GaN semiconductor, the effect of metalloid elements on the structural stability, electronic and optical properties of the hexagonal GaN is studied by the first-principles calculations. Similar to the semiconductor feature of Ga, three doped metalloid elements: Ge, As and In are considered. The calculated result shows that three TM-doped GaN are thermodynamic stability. In particular, the Ge-doped GaN has excellent thermodynamic stability compared with the As-doped and In-doped GaN. Importantly, it is found that the Ge-doping GaN shows metallic behavior. Furthermore, the calculated band gap of the As-doped and In-doped GaN is smaller than that of the band gap of GaN. Naturally, these doped metalloid elements are beneficial to the electronic mobility and electronic transport capacity for GaN semiconductor. In addition, the In-doping induces the first peak to red shift from the ultraviolet region to the visible light. Therefore, I believe that these metalloid elements can improve the electronic and optical properties of GaN semiconductor.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112636"},"PeriodicalIF":4.3,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143464038","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 structural,electronic, elastic and thermodynamic properties of TM5Sn2Si (TM=Nb, Cr, W, Mo, Ti, Re) based on first-principles calculations","authors":"Na Zhu ,&nbsp;Xudong Zhang ,&nbsp;Feng Wang ,&nbsp;Yongxin Guo","doi":"10.1016/j.jpcs.2025.112639","DOIUrl":"10.1016/j.jpcs.2025.112639","url":null,"abstract":"<div><div>The study investigates some physical properties of TM₅Sn₂Si (TM = Nb, Cr, W, Mo, Ti, Re), including formation enthalpy and thermodynamic stability, elastic constants and elastic modulus, Poisson's ratio and hardness, band structure, electronic density of state and the difference density of electron, Debye temperature and the minimum thermal conductivity employing first-principles calculations. All TM₅Sn₂Sis phases have thermodynamic stability and metal behavior. Additionally, All TM₅Sn₂Sis phases are elastic anisotropic, and W₅Sn₂Si, Mo₅Sn₂Si, Re₅Sn₂Si are ductile materials, Nb₅Sn₂Si and Ti₅Sn₂Si are brittleness. Cr₅Sn₂Si embody ductile material. All TM₅Sn₂Sis phases own the higher Young's modulus and each material has anisotropy of Young's modulus. Besides, all TM₅Sn₂Sis phases carry the higher Debye temperature and higher the minimum conduction, they are potentially materials for thermal barrier coatings. Moreover, the thermal conductivity of these compounds is anisotropic.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112639"},"PeriodicalIF":4.3,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143488937","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":"Copper doping tunes d-band center to enhance hydrogen evolution in global minimum Fe clusters on FeN4‒graphene","authors":"Jiu-Ning Wang ,&nbsp;Qasim Qasim ,&nbsp;Wei Xu ,&nbsp;Wang-Lai Cen","doi":"10.1016/j.jpcs.2025.112640","DOIUrl":"10.1016/j.jpcs.2025.112640","url":null,"abstract":"<div><div>The creation of efficient and economical electrocatalysts for hydrogen evolution reaction (HER) is crucial for positioning hydrogen as a clean and sustainable energy carrier. Iron (Fe) is a viable candidate, due to its prevalence and affordability. We examine the effects of size and copper (Cu) doping on Fe clusters supported by FeN₄‒graphene substrate (Fe_n‒FeNC, n = 1–6) for the hydrogen evolution process utilizing density functional theory (DFT) simulations. The stable configurations of the Fe_n‒FeNC are determined using a global optimization technique. The results indicate that Fe clusters have positive stability owing to the robust electronic interactions with the substrate, with Fe₄–FeNC identified as the most stable configuration. Nevertheless, pure Fe clusters fail to attain ideal hydrogen adsorption free energy for the HER, thereby constraining their catalytic activity. To resolve this, Cu atoms are incorporated into the Fe₄ clusters, yielding the Fe₃Cu₁–FeNC, Fe₂Cu₂–FeNC, and Fe₁Cu₃–FeNC models. The introduction of Cu efficiently adjusts the hydrogen adsorption strength by altering the d-band center, enabling Fe₂Cu₂–FeNC to attain an optimal distribution of active sites with adsorption free energies |△G_∗H| &lt; 0.1 eV. This study emphasizes the structural and electrical determinants affecting the hydrogen evolution reaction activity of iron clusters on FeN₄‒graphene. This highlights the capability of Cu alloying to improve catalytic performance via electronic modulation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112640"},"PeriodicalIF":4.3,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143453065","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":"Advancing organic solar cells: The role of CSi quantum dots in optimized donor–acceptor configurations","authors":"Hala Ouarrad ,&nbsp;Lalla Btissam Drissi","doi":"10.1016/j.jpcs.2025.112613","DOIUrl":"10.1016/j.jpcs.2025.112613","url":null,"abstract":"<div><div>In this study, we performed Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TDDFT) calculations in order to explore the optoelectronic and photovoltaic properties of donor–acceptor (DA) architectures for organic solar cells (OSCs). The study focused on employing donor molecules comprising oligofuran and oligothiophene, paired with CSi quantum dots as the acceptor nanomaterial. Analysed in both gas phase and chlorobenzene solution, three DA categories were identified: coplanar, nearly coplanar, and twisted nanomaterials. The results demonstrate that these structures are energetically stable, with Si-C conformers exhibiting superior stability and greater electrophilicity compared to C-C conformers. Conjugation within these structures reduces the HOMO–LUMO gap due to significant hybridization of frontier molecular orbitals and slightly decreases the optical energy gap. The high absorption peak intensities and suitable optical energy gap values in chlorobenzene make these materials promising for photovoltaic applications. Calculations of the open-circuit voltage further confirm that these DA structures are excellent candidates for enhancing OSCs performance.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112613"},"PeriodicalIF":4.3,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143445268","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":"The prospect of CuX (X=O, S, Se) co-catalysts in photocatalysis: From engineering heterostructural integrity towards enhanced photocatalytic activities – A concise review","authors":"Shruti Jain ,&nbsp;Swati ,&nbsp;Mohammed Ismael ,&nbsp;Muhammad Tahir ,&nbsp;Pardeep Singh ,&nbsp;Pankaj Raizada ,&nbsp;Bhupinder Singh ,&nbsp;Van-Huy Nguyen ,&nbsp;Naveen Kumar","doi":"10.1016/j.jpcs.2025.112634","DOIUrl":"10.1016/j.jpcs.2025.112634","url":null,"abstract":"<div><div>Recent progress in photocatalytic degradation and hydrogen generation highlights the role of co-catalysts in the efficiency of semiconductors-based photocatalysts. Co-catalysts provide an adequate solution to boost photocatalytic performance. This review first covers the synthesis methods for CuX along with the loading method of the co-catalysts to the base catalyst. Because of cost-effectiveness, compositional flexibility, outstanding physiochemical stability, tunable crystal phase narrow band gap, non-toxicity, adjustable microstructure, etc., copper-based co-catalysts have stimulated immense attention as they can magnify photocatalytic performance. The fundamental principles of photocatalytic degradation of organic molecules and hydrogen production are highly outlined. Then, the co-catalytic activities of various Cu-based materials involving Cu oxides, Cu sulfides, and Cu selenide are thoroughly discussed when they are coupled with base semiconductor materials (metal oxides, metal sulfides, nitrides, etc.), to attain a rationally designed photocatalyst for enhancing photocatalytic reactions. This review is expected to upgrade research on efficient co-catalyst design to refine the charge carrier separation in photocatalytic systems for CO₂ adsorption ability, light harvesting, and acting as reactive sites for the reduction reaction.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112634"},"PeriodicalIF":4.3,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143445267","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":"Conduction mechanism and dielectric relaxation in LiMg0.5Fe2O4 spinel ferrite: A temperature- and frequency-dependent complex impedance study","authors":"Ibtihel Soudani ,&nbsp;Fahad N. Almutairi ,&nbsp;Iskandar Chaabane ,&nbsp;Abderrazek Oueslati ,&nbsp;Abdelhedi Aydi ,&nbsp;Kamel Khirouni","doi":"10.1016/j.jpcs.2025.112631","DOIUrl":"10.1016/j.jpcs.2025.112631","url":null,"abstract":"<div><div>The development of multifunctional materials represents a leading area of research, aiming to enhance material versatility for a wide range of applications. Ferrite materials have garnered important interest due to their exceptional properties. In this study, LiMg₀.₅Fe₂O₄ was synthesized by solid-state reaction with sintering at 1100 °C. X-ray powder diffraction confirmed the formation of a single cubic spinel phase with the Fd <span><math><mrow><mover><mn>3</mn><mo>‾</mo></mover></mrow></math></span> m space group. The scanning electron microscopy revealed a grain size of approximately 2.27 μm. Impedance spectroscopy was conducted over a temperature range of 300 K–390 K and a frequency range of 10²Hz–10⁶ Hz. The Nyquist plot highlighted the contributions of grain, grain boundary, and electrode effects across a studied temperature range. AC conductivity follows the Jonscher law and conduction mechanisms governed by the correlated barrier hopping and non-overlapping small-polaron tunneling models. Furthermore, the temperature coefficient of resistivity suggests that LiMg₀.₅Fe₂O₄ is a promising candidate for optoelectronic devices, infrared radiation detection, and bolometric applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112631"},"PeriodicalIF":4.3,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143445270","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 supercapacitor and catalytic properties of CuMn-MOF/Ag composites for energy storage and hydrogen evolution”","authors":"Muhammad Zeeshan ,&nbsp;Soumaya Gouadria ,&nbsp;Fatma Alharbi ,&nbsp;M. Waqas Iqbal ,&nbsp;Muhammad Arslan Sunny ,&nbsp;Haseebul Hassan ,&nbsp;N.A. Ismayilova ,&nbsp;Hussein Alrobei ,&nbsp;Yazen M. Alawaideh ,&nbsp;Ehtisham Umar","doi":"10.1016/j.jpcs.2025.112632","DOIUrl":"10.1016/j.jpcs.2025.112632","url":null,"abstract":"<div><div>Supercapattery devices combine supercapacitors' high power density (P_d) and cycling longevity with batteries' energy density (E_d). Metal-organic frameworks (MOFs) are ideal for energy storage due to their enhanced surface area, tunable porous architecture, and structural durability. In this study, CuMn-MOF doped with Ag nanoparticles was synthesized via the hydrothermal method, which offers precise control over morphology and crystallinity. The resulting CuMn-MOF/Ag composite, characterized by XRD, SEM, XPS, and BET analysis, demonstrated well-defined crystalline structures with a high surface area. Electrochemical evaluations revealed a phenomenal capacity density (Qs) of 2800 C/g at 2.0 A/g in three-electrode systems. When employed in a supercapattery device (CuMn-MOF/Ag//AC), the composite executed a specific energy of 63 Wh/kg at a specific power of 1690 W/kg, with remarkable cycling performance, retaining 90 % of its capacity over 12,000 cycles. CuMn-MOF/Ag exhibited efficient hydrogen evolution reaction (HER) performance, with a minimal overpotential of 101.41 mV and a Tafel slope of 50.0 mV/dec. The combination of high-performance energy storage capabilities and efficient catalytic activity underscores the versatility of CuMn-MOF/Ag for applications in renewable energy systems, hydrogen production, and portable electronics.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112632"},"PeriodicalIF":4.3,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143445269","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":"Metastable wurtzite CuInS2@C3N4 for supercapacitor application","authors":"Vyshakh Viswanath N,&nbsp;Krishnendu Biswas","doi":"10.1016/j.jpcs.2025.112627","DOIUrl":"10.1016/j.jpcs.2025.112627","url":null,"abstract":"<div><div>Heavy metal free ternary CuInS₂ nano crystals with metastable wurtzite phase hold great potential for the application like photocatalysis due to its anisotropic crystal structure. Nonetheless, research on their ability to store energy has not yet been reported. In this study hexagonal wurtzite CuInS₂ with snow-flake like morphology is synthesized using ethylenediamine as a solvent and chelating agent. A composite with conducting graphitic carbon nitride is carried out to improve its stability and electronic property. Various characterization techniques like XRD, Raman, SEM and TEM confirm the single phase formation with a snow-flake like morphology. The supercapacitor performance of the 3 % g-C₃N₄ composite examined using CV, GCD and impedance spectroscopy revealed a remarkable specific capacitance of 284 F/g at 1 A/g current density with a nearly 100 % retention of columbic efficiency even after 1000 continuous charge discharge cycles.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112627"},"PeriodicalIF":4.3,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143437158","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":"Evolution of superconducting and normal state properties of Fe1.09Se0.55Te0.45 under pressure","authors":"Manikandan Krishnan ,&nbsp;Kento Ishigaki ,&nbsp;Sathiskumar Mariappan ,&nbsp;Rajkumar Sokkalingam ,&nbsp;Jun Gouchi ,&nbsp;Dilip Bhoi ,&nbsp;Raman Sankar ,&nbsp;Ponniah Vajeeston ,&nbsp;Qiang Jing ,&nbsp;Yoshiya Uwatoko ,&nbsp;Bo Liu ,&nbsp;Arumugam Sonachalam","doi":"10.1016/j.jpcs.2025.112628","DOIUrl":"10.1016/j.jpcs.2025.112628","url":null,"abstract":"<div><div>The Fe_1+ySe_1-xTe_x family of iron-based superconductors are extensively investigated for their unconventional nature of superconductivity, which arises from a complex interplay of spin and orbital ordering. At ambient conditions, Fe_1.09Se_0.55Te_0.45 exhibits a superconducting transition below <em>T</em>_<em>c</em>∼14 K and a nematic ordering accompanied by a tetragonal to orthorhombic structural change at (<em>T</em>_s) which is marked by a sign change of Hall coefficient (<em>R</em>_<em>H</em>) from positive to negative. In addition, the normal state resistivity follows a -<em>log</em>(<em>T</em>) increase with decreasing temperature due to the presence of excess Fe impurity acting as Kondo scattering centre. In this work, we investigate the evolution of superconducting and normal state properties of Fe_1.09Se_0.55Te_0.45, a member of the Fe_1+ySe_1-xTe_x family, under hydrostatic pressure (<em>P</em>) using magneto-transport, dc magnetization and complementary first-principles band structure calculations. With applied <em>P</em>, the superconducting <em>T</em>_<em>c</em> reveals a dome-like shape, reaching a maximum <em>T</em>_<em>c</em> ∼19.9 K at critical pressure <em>P</em>_c ∼3.3 GPa. Simultaneously, with increasing pressure, both the -<em>log</em>(<em>T</em>) resistivity increase and <em>T</em>_s are gradually suppressed. Near <em>P</em>_c, <em>T</em>_<em>s</em> almost disappears, while the -<em>log</em>(<em>T</em>) resistivity increase persist beyond <em>P</em>_c up to 5 GPa and a Fermi liquid like behaviour emerges around 8 GPa. Furthermore, the band structure calculations suggest a pressure-induced structural change from orthorhombic to monoclinic symmetry near <em>P</em>_<em>c</em>. The nontrivial nature is evidenced by the effects of high pressure on the charge carrier balance, phase transition and superconductivity in Fe_1.09Se_0.55Te_0.45. This nontrivial superconductivity is strongly linked to the significant normal state that arises from the connection between Fermi surface reconstruction and structural phase transitions.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112628"},"PeriodicalIF":4.3,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143508323","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}