Journal of Physics and Chemistry of Solids最新文献

{"title":"Investigation on the superconductivities of bilayer biphenylene decorated with alkali metal atom","authors":"Wenchao Zhang,&nbsp;Mingquan Zhang,&nbsp;Mingwei Wang","doi":"10.1016/j.jpcs.2025.113025","DOIUrl":"10.1016/j.jpcs.2025.113025","url":null,"abstract":"<div><div>We report a novel two-dimensional bilayer biphenylene decorated with alkali metal atoms (Li/Na) and investigate its electronic structures, phonon dispersion and superconducting properties. Our findings suggest that superconducting transition temperatures are 0.11 K and 0.76 K, which are lower than those of monolayer biphenylene. It is confirmed that the structures decorated with alkali metal atoms shift the peak corresponding to a high electronic density of states away from the Fermi level, which leads to a lower <em>T</em>c. Our study expands the 2D superconducting carbon-based family, which is of great significance for the study of 2D superconductivity.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113025"},"PeriodicalIF":4.3,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665912","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles investigation of ACrxTi(1-x)O3 (A = La, Nd; x = 0.25,0.5,0.75) intermetallics for energy storage applications","authors":"D.S. Jayalakshmi ,&nbsp;D. Hemanand","doi":"10.1016/j.jpcs.2025.113024","DOIUrl":"10.1016/j.jpcs.2025.113024","url":null,"abstract":"<div><div>The Full-Potential (FP) Linearized augmented plane-wave (LAPW) approach under density functional theory (DFT) has been used to analyze the optimized structural stability, electrical, optical, thermal, and thermoelectric belongings of the Ti-doped LaCrO₃ and NdCrO₃. The calculations for ACr_xTi_(1-x) O₃ (A = La, Nd) (x = 0,0.25,0.5,0.75,1) were carried out using the wien2k software. By forming a supercell, the structure of this compound and the suggested combinations are obtained. In the Brillouin zone, 1000 k-points are used for performing the calculation. It is assumed that the plane wave expansion (R_MT∗K_MAX) is 7. When doping Ti to the LaCrO₃ and NdCrO₃ materials, a phase transition from cubic to tetragonal occurs. The compound's highest optical conductivity, reflectivity, and absorption coefficient are found in the visible, ultraviolet, and infrared light regions that are applicable to solar cell materials. The computed band structure indicates that the material is a conductor. Since the NdCrO₃ compound's power factor is higher than that of other compounds, it can produce more power which is helpful in battery energy storage systems. NdCrO₃ has a high zT value, making it appropriate for use in thermoelectric devices. NdCr_0.5Ti_0.5O₃ is superior to all other compounds when it comes to energy storage applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113024"},"PeriodicalIF":4.3,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144680001","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":"Unveiling the metal–insulator-transition in NaIrO3: The role of spin-orbit coupling and strong electron correlation using ab initio method","authors":"Singdha Sagarika Behera,&nbsp;Priyadarshini Parida","doi":"10.1016/j.jpcs.2025.113009","DOIUrl":"10.1016/j.jpcs.2025.113009","url":null,"abstract":"<div><div>Motivated by the unsuccessful attempts using the density functional theory (DFT) alone to study the insulating behavior of NaIrO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> post-perovskite compound, employing the interplay between the spin–orbit coupling (SOC) and strong electron correlation (U) effect, we have studied the structural, elastic, and electronic properties of this compound. Here, we have compared the effects of weak Jahn-Teller distortion, strong electron correlation at the transition metal and ligand sites, as well as the spin–orbit effect of the Ir atom to explore the insulating behavior of NaIrO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>. This post-perovskite compound is associated with the tilting of octahedra in alternate layers, and the ab initio parameters are obtained to carry out this work. We employ the GGA+PBE approximation with full relativistic pseudopotentials to perform calculations including U and spin–orbit interactions within the Quantum Espresso package. From the elastic properties we have investigated that this compound is mechanically stable and ductile in nature. The compound also show anisotropic behavior at different planes.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113009"},"PeriodicalIF":4.3,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144670176","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":"Effect of KOH impregnation conditions on the porosity and capacitance of coconut fiber–derived activated carbons","authors":"Erick Daniel Padilla-Martínez,&nbsp;César Eduardo Sánchez-Rodríguez,&nbsp;Juan Alberto Ríos-González,&nbsp;Román López-Sandoval","doi":"10.1016/j.jpcs.2025.113030","DOIUrl":"10.1016/j.jpcs.2025.113030","url":null,"abstract":"<div><div>The effect of the KOH impregnation with different experimental conditions on activated carbon derived from coconut fibers was studied. The molarity of the KOH solution, the temperature, and the pressure used during the impregnation process of the porogenic agent were varied. The synthesized activated carbons showed the formation of hierarchical porosity with a high microporosity and specific surface areas ranging from <em>S</em>_BET = 499 m² g⁻¹ up to <em>S</em>_BET = 1752 m² g⁻¹, maintaining a graphitic structure and showing good electrical conductivity despite the high porosity. The sample impregnated with the maximum molarity (6 M KOH) and treated by the hydrothermal method at 150 °C (6MhT) showed the highest specific surface area (<em>S</em>_BET = 1752 m² g⁻¹) and the highest gravimetric capacitance (236 F g⁻¹), while the samples impregnated with lower molarities or impregnated in room conditions showed smaller specific surface areas and lower gravimetric capacitance. Hence, a symmetrical supercapacitor (SC) was fabricated with the 6MhT sample, comparing its performance with a SC fabricated with a commercial activated carbon, both with similar specific surface area (XFP01, <em>S</em>_BET = 1800 ± 100 m² g⁻¹). It was observed that the 6MhT sample presents larger energy and power densities than the commercial activated carbon (6MhT, P_D = 41.6 kW kg⁻¹, E_D = 16.7 Wh kg⁻¹; XFP01 P_D = 32.6 kW kg⁻¹, E_D = 16.2 Wh kg⁻¹).</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113030"},"PeriodicalIF":4.3,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665911","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":"Variation of anatase and rutile concentrations in TiO2 electrospun fibers via precursor solution modification","authors":"Jairo Enrique Moreno Orea,&nbsp;Justo Miguel Gracia y Jiménez,&nbsp;Nicolás Rutilo Silva González,&nbsp;Sergio Alberto Sabinas Hernández,&nbsp;Ulises Salazar Kuri","doi":"10.1016/j.jpcs.2025.113028","DOIUrl":"10.1016/j.jpcs.2025.113028","url":null,"abstract":"<div><div>Titanium dioxide (TiO₂) nanofibers were obtained via the electrospinning of different precursor solutions containing polyvinylpyrrolidone (PVP), titanium butoxide (Ti(OBu)₄), and different amounts of acetic acid (CH₃COOH) and ethanol (CH₃CH₂OH). The effect of modifying the molar relations between the ethanol and acetic acid over the anatase and rutile concentration of the calcined fibers was explored. Morphological analysis of the samples indicated that nanofibers formed by grains of different sizes were obtained. Structural characterization showed that by increasing the ethanol amount it was possible to achieve anatase-rich nanofibers, with a maximum anatase content of 91.7 wt%; moreover, as the acetic acid molar relation increased, the concentration of the rutile phase gradually increased. A possible explanation of this behavior was considered through analysis of the formation of different titanium coordination modes during the hydrolysis and condensation of uncalcined TiO₂ fibers. Thermal analysis using differential scanning calorimetry (DSC) and thermogravimetry (TG) was performed to investigate the phase transition of the samples. Finally, the materials obtained were evaluated as photocatalysts, the results of which suggested better performance for samples with a mixture of phases.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113028"},"PeriodicalIF":4.3,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144686596","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":"A theoretical study of novel Rh2P2 and their analogs for electrocatalytic hydrogen evolution reactions","authors":"Chenglin Li,&nbsp;Yinchang Zhao,&nbsp;Zhenhong Dai,&nbsp;Junru Wang","doi":"10.1016/j.jpcs.2025.113022","DOIUrl":"10.1016/j.jpcs.2025.113022","url":null,"abstract":"<div><div>The hydrogen evolution reaction (HER) plays an important role in water splitting for hydrogen production. Exploring the origins of catalyst activity from a theoretical perspective and establishing descriptors that relate catalytic activity to ΔG_H∗ are crucial steps in the pursuit of efficient catalysts. Here, we propose a novel family of orthorhombic electrocatalytic materials, T₂X₂ (T = Rh, Pd, Ir; X = P, Ge, Sb), for HER, based on first-principles calculations. Our calculations show that Rh₂P₂ exhibits an overpotential (η = 0.061 V) and can serve as an efficient HER electrocatalyst, showing lower overpotential than Pt. By analyzing the linear relationship between the p-band center (ε_p) of various materials and ΔG_H∗, we reveal the key role of electronic properties in catalytic performance. The study reveals that the p-band center serves as a key descriptor for HER catalyst design, providing theoretical support at the electronic structure level for constructing efficient energy conversion materials.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113022"},"PeriodicalIF":4.3,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144670179","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":"Understanding the mechanisms of CO2RR with Cu atom doping low Miller index surfaces in Ni metal as an effective catalyst","authors":"Yajing Hua ,&nbsp;Benle Dou ,&nbsp;Jurong Lv,&nbsp;Jie Huang,&nbsp;Qianmin Dong,&nbsp;Pei Liang","doi":"10.1016/j.jpcs.2025.113026","DOIUrl":"10.1016/j.jpcs.2025.113026","url":null,"abstract":"<div><div>The carbon dioxide electrocatalytic reduction reaction (CO₂RR) can be used to convert CO₂ into single carbon products such as methane, which is an effective means of mitigating CO₂ levels in the atmosphere. CO₂RR was simulated using DFT calculations on model catalysts doped with Cu at different cuts of Ni. The catalytic performance of different surfaces of Ni metal doped with Cu atoms, including formation energy, density of states, differential charge density, and energy of adsorption, were investigated comprehensively to evaluate the performance of these catalysts. The results indicate that all the Cu atoms doped in the first layer of the Ni surface enhance the stability of the catalyst and facilitate the conversion of CO₂ to formic acid (HCOOH). During the CO₂ adsorption process, the lower the formation energy of the catalyst, the lower the adsorption energy of CO₂, and the greater the change in bond angle during CO₂ adsorption, the more intense the electron transfer, and the better the catalytic effect, which promotes its reduction reaction. Additionally, a smaller change in bond angle indicates that the CO₂ molecule is more uniformly adsorbed on the catalyst surface, which is beneficial for the formation of stable intermediates, thereby improving catalytic efficiency.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113026"},"PeriodicalIF":4.3,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144633906","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":"Unlocking the potential of Indolo-Carbazole Derivatives: first-principles insights into charge injection and optical switching applications","authors":"Muhammad Ibrahim ,&nbsp;Farah Tayyaba Khan ,&nbsp;Afifa Yousuf ,&nbsp;Ashfaq Mehmood Qureshi ,&nbsp;Muhammad Arif Ali ,&nbsp;Abdul Rauf ,&nbsp;Muhammad Arshad","doi":"10.1016/j.jpcs.2025.113021","DOIUrl":"10.1016/j.jpcs.2025.113021","url":null,"abstract":"<div><div>This study systematically investigates eight newly designed donor-π-acceptor (D-π-A) chromophores derived from a 3,8-dimethyl-11H-benzo[4,5]thieno[3,2-b]benzo[4,5]thieno[2,3-d]pyrrole core coupled with a 2-cyanoacrylic acid acceptor, where seven structural variants were engineered to modulate optoelectronic properties. Comprehensive theoretical analyses, including frontier molecular orbital (FMO), natural bond orbital (NBO), density of states (DOS), electrostatic potential surface (ESP), nonlinear optical (NLO) response, light harvesting efficiency (LHE), and charge injection barrier (<em>ϕ</em>_h/<em>ϕ</em>_e) calculations, reveal distinct functional behaviors: four variants (SD1−SD4) exhibit donor-dominant characteristics while three (SD5−SD7) demonstrate ambipolar/acceptor properties. Detailed charge injection analysis identifies SD2 as an exceptional hole transporter (<em>ϕ</em>_h = 0.09 eV with ITO) and SD5 as an efficient electron injector (<em>ϕ</em>_e = 1.28 eV with Al), demonstrating how molecular engineering controls charge transport mechanisms. Donor-dominant variants (SD1−SD4) feature narrowed bandgaps (2.12–2.43 eV) and high-lying HOMOs (−4.79 to −5.13 eV), enabling efficient hole injection, while ambipolar/acceptor groups (SD5−SD7) exhibit enhanced electron affinity via lowered LUMOs (−3.02 to −3.14 eV). SD2 is optimal, with the highest hyperpolarizability (34,680 a.u.), efficient charge transfer (<em>λ</em>_h = 0.226 eV), and long radiative lifetime (12.54 ns). Key findings include: (1) reduced HOMO-LUMO gaps correlate with red-shifted absorption (up to 395 nm) and improved light harvesting (η up to 0.91); (2) D-π-A charge separation enhances nonlinear responses (β_x &gt; 10⁹ a.u.); and (3) ambipolar variants achieve low reorganization energies (&lt;0.3 eV) for balanced charge transport. The two-level model (TLM) (<em>β</em>_CT ∝ (f₀·Δμ)/ΔE³, R² &gt; 0.95) confirms that molecular tuning selectively enhances hole/electron injection while preserving nonlinear performance. This work provides a design framework for multifunctional materials, where donor/acceptor spatial and energetic control enables tailored optoelectronic functions. SD2/SD4 suit hole-transport layers, SD6 serves as ambipolar channels, and SD5/SD7 act as electron acceptors in photovoltaics, optical switches, or frequency doublers. These insights advance molecular engineering for targeted device applications, balancing charge transport and optical properties.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113021"},"PeriodicalIF":4.3,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663602","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":"Comprehensive DFT study of CsXI3 (X=Pb, Sn) Perovskites: structural, electronic, optical, and thermoelectric properties","authors":"A. Bouabça ,&nbsp;A. Amar ,&nbsp;H. Rozale ,&nbsp;Y. Chrafih ,&nbsp;A. Chahed","doi":"10.1016/j.jpcs.2025.113023","DOIUrl":"10.1016/j.jpcs.2025.113023","url":null,"abstract":"<div><div>Ab-initio calculations were used to systematically investigate the structural, elastic, electronic, thermoelectric, and optical properties of CsPbI₃ (CPI) and CsSnI₃ (CSI). The optimized structural parameters align well with existing literature. Among several perovskite phases. Our calculations revealed that the orthorhombic structure is the most stable, as confirmed by tolerance factor analysis and total energy–volume relationships. The TB-mBJ-calculated bandgap for CSI falls within the optimal range for solar energy conversion and shows good agreement with prior studies. Elastic constant calculations reveal that CSI is mechanically stable in all considered phases, whereas CPI shows elastic instability in the orthorhombic Y-phase. Thermoelectric analysis indicates high power factors and low thermal conductivity for both compounds, suggesting good efficiency in heat-to-electricity conversion. Optical studies demonstrate strong and broad absorption in the visible range, supporting the suitability of CPI and CSI for photovoltaic applications. These findings provide critical insights into the multifunctional potential of CsPbI₃ and CsSnI₃ in next-generation solar and thermoelectric devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113023"},"PeriodicalIF":4.3,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144633949","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":"Thermal and dielectric spectroscopic investigations on tetrahedrally Co-ordinated organic plastic Crystals: Aminomethylpropanediol and pentaglycerol","authors":"M.P. Nighil Nath ,&nbsp;Mohamed Shahin Thayyil ,&nbsp;Aboothahir Afzal","doi":"10.1016/j.jpcs.2025.113019","DOIUrl":"10.1016/j.jpcs.2025.113019","url":null,"abstract":"<div><div>Thermal and dielectric response of two orientationally disordered organic crystals or plastic crystals (PCs) <em>viz.</em> Aminomethylpropanediol (AMP) and Pentaglycerol (PG) was investigated using differential scanning calorimetry and broadband dielectric spectroscopy (10⁻² –10⁷ Hz) from their deep glassy crystalline states up to their melting temperatures. The effort was made to explore and understand the relaxation dynamics in these systems and to correlate with other PCs, which lack translational degrees of freedom while maintaining rotational dynamics, and to get a comprehensive understanding on their glass forming dynamics. Both systems exhibited non-Arrhenius temperature dependence and non-Debye relaxation characteristics. A distinct Johari-Goldstein (JG) secondary relaxation was resolved in PG, while AMP displayed an excess wing attributed to an unresolved JG process. Both compounds were classified as intermediate on Angell's fragility scale, showing a correlation between increasing molecular weight, higher glass transition temperature, and lower fragility. A transition from non-Arrhenius to Arrhenius behavior was linked to enhanced hydrogen bonding. The data on both samples filled the gap for attaining a comprehensive picture on rotational dynamics of tetrahedral co-ordinated polyalcoholic PCs. DFT-based dihedral scans revealed energy barriers consistent with hidden JG relaxations, under the intense structural relaxation and manifested as an excess wing.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113019"},"PeriodicalIF":4.3,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144654871","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}