Huan Huan , Wei Wu , Qingyi Feng , Yongliang Tang , Sean Li , Hongxiang Deng , Xia Xiang , Xiaotao Zu , Yangfang Li
{"title":"Li-ion battery based on B, N-graphene prepared by ball milling","authors":"Huan Huan , Wei Wu , Qingyi Feng , Yongliang Tang , Sean Li , Hongxiang Deng , Xia Xiang , Xiaotao Zu , Yangfang Li","doi":"10.1016/j.jpcs.2025.113002","DOIUrl":"10.1016/j.jpcs.2025.113002","url":null,"abstract":"<div><div>Wrinkled graphene prepared by the bubbling chemical vapor deposition method was ball milled to produce active materials for lithium-ion battery anode. By controlling milling parameters, the graphene with optimum electrode performance was obtained. After 2000 cycles at a current of 2000 mA g<sup>−1</sup>, the reversible specific capacity can be maintained at 213.04 mAh g<sup>−1</sup>, with a retention rate of 150.61 %. It was found that two lithium storage mechanisms coexist in this graphene material, and their capacitive control plays a major role, for example, accounting for 75.87 % contribution at a voltage scan rate of 0.8 mV s<sup>−1</sup>. To further improve the electrode performance, B and N co-doped graphene was also prepared through ball milling. The results showed that, at the current of 2000 mA g<sup>−1</sup>, the reversible specific capacity after 2000 cycles could reach 225.59 mAh g<sup>−1</sup>, which was 5.9 % higher than that of the undoped one.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113002"},"PeriodicalIF":4.3,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144633948","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":"Exchange bias and magnetic memory effect in CuMn2O4","authors":"A. Hati, S. Majumdar, S. Giri","doi":"10.1016/j.jpcs.2025.113001","DOIUrl":"10.1016/j.jpcs.2025.113001","url":null,"abstract":"<div><div>We observe exchange bias (EB) and magnetic memory effect in spinel CuMn<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>. A significant EB field of approximately 700 Oe is observed at 3 K under a cooling field of 15 kOe. This effect decreases sharply with increasing temperature and nearly vanishes above 12 K. Analysis of the cooling field dependence of the EB at 3 K indicates a cluster size of approximately 53 nm. Clear signatures of the magnetic memory effect, as revealed by dc magnetization measurements, suggest a glassy magnetic state at low temperatures, consistent with a cluster-glass state. In addition to the multiple super-exchange interactions involving Cu<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>/Cu<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span> and Mn<span><math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math></span>/Mn<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span> ions, the strong Jahn-Teller effect in tetrahedrally coordinated Cu<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span> and octahedrally coordinated high-spin Mn<span><math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math></span> ions introduces considerable disorder, supporting the presence of a glassy magnetic state in CuMn<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113001"},"PeriodicalIF":4.3,"publicationDate":"2025-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144623690","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}
Ahsan Riaz Khan , Fazal Badshah , Muhammad Imran , S. Ali , Muhammad Idrees , Muhammad Awais , Zhang Haijun
{"title":"Sulfurization temperature dependent supercapacitive performance of NiS electrode: An advanced method to boost nanostructures on nickel foam","authors":"Ahsan Riaz Khan , Fazal Badshah , Muhammad Imran , S. Ali , Muhammad Idrees , Muhammad Awais , Zhang Haijun","doi":"10.1016/j.jpcs.2025.113014","DOIUrl":"10.1016/j.jpcs.2025.113014","url":null,"abstract":"<div><div>In present study, morphological dependent nickel sulfide (NiS) electrode was deposited at different deposition temperature (DT-120 °C, DT-150 °C and DT-180 °C) through hydrothermal. The SEM analysis images presented that the dense nanostructures were converted into nano-gel/sheets by increasing the DT: 120–180 °C. The BET analysis results confirmed that nano-gel/sheets nanostructures were exhibited high surface area 159 m<sup>2</sup>g<sup>-1</sup> than 74 m<sup>2</sup>g<sup>-1</sup> of dense nanostructured NiS electrode. The supercapacitive analysis confirmed that specific capacitance increased from 1126 F/g to 3585 F/g (at 1.5 A/g) with cyclic life 82.5–95.12 % (for 12000 cycles) with increasing DT 120–180 °C. The development and crosslinking of nano-gel/sheets enabled NiS electrode to exhibit excellent structural stability even for 12000 cycles. The increasing DT enhanced the diffusion contribution from 94 to 96 % at 3 mV/s suitable for pseudocapacitors applications. Moreover, an asymmetric supercapacitive device assembled by NiS and AC electrode exhibited specific capacitance of 733 F/g, energy density of 229–126 Wh/kg, power density of 1500–5250 W/kg and cyclic life of 91 % even after 10000 cycles. The prepared nano-gel/sheets-based nickel sulfide electrodes showing excellent electrochemical response are attractive for energy storage devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113014"},"PeriodicalIF":4.3,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144655481","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":"Hydrothermal synthesis of CuO Nanostructures: Morphology controlled approaches for multifunctional performance – A review","authors":"Munim Shahriar Jawad , Farhan Tanveer , Ridwan Radit Ahsan , Md Arafat Rahman , Md Muktadir Billah","doi":"10.1016/j.jpcs.2025.113018","DOIUrl":"10.1016/j.jpcs.2025.113018","url":null,"abstract":"<div><div>The current review is a critical assessment of the impact of significant hydrothermal parameters—temperature, reaction time, pH, concentration of precursor, solvent composition, and additives—on morphological development of CuO nanostructures. It offers a systematic taxonomy of different morphologies like nanospheres, nanoflowers, nanorods, dendrites, nanoneedles, nanoaggregates, and nanoplates, and comparative information on their synthesis under disparate conditions. In contrast to past research, this review categorizes hydrothermal control mechanisms based on morphology, assisted by tabular synthesis conditions and consequent structures. Furthermore, the review delineates such morphologies with literature-detected functional relevance in uses spanning from photocatalysis, gas sensing, energy storage, and environmental detoxification. Through a synthesis of the interdependence between process conditions, structural evolution, and performance, this review is a rationale design guidebook for CuO nanomaterials for precise function.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113018"},"PeriodicalIF":4.3,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144703837","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":"High temperature quantum effect recorded by measuring the temperature-dependent material dispersion of silica glass","authors":"C.Z. Tan","doi":"10.1016/j.jpcs.2025.113016","DOIUrl":"10.1016/j.jpcs.2025.113016","url":null,"abstract":"<div><div>The reflection and refraction, as well as material dispersion are basic optical phenomena. The laws of reflection and refraction represent the results of the momentum conservation, depending entirely on the specific wave nature of electromagnetic fields on an interface. However, material dispersion is a consequence of interaction of light with matter. The refractive index and material dispersion are determined by the plasma and resonance frequencies, which are the functions of temperature. These characters lead to the temperature-dependent refractive index and material dispersion. When an electromagnetic wave propagates through a dielectric medium, the motions of the charged particles are affected by the incident harmonic wave and thermal radiations of random phases. The plasma and resonance frequencies are related to the thermal oscillation frequency of atoms. Consequently, the change of refractive index with temperature is proportional to the specific heat capacity. A high-temperature quantum effect is recorded by measuring the temperature-dependent material dispersion of silica glass. The number of the vibration modes per molecule varies stepwise with temperature. Because of the sluggish transition, the microcrystalline structures coexist in the glass. The detected quantum effect is related to the transitions between the “frozen-in” microcrystalline phases in glassy matrix.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113016"},"PeriodicalIF":4.3,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144655480","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}
Yuqing Xu , Wei Wei , Qinlan Yu , Desheng Liu , Meishan Wang
{"title":"Enhancement in gating efficiency of single-molecule field-effect transistors by tuning quantum interference","authors":"Yuqing Xu , Wei Wei , Qinlan Yu , Desheng Liu , Meishan Wang","doi":"10.1016/j.jpcs.2025.112995","DOIUrl":"10.1016/j.jpcs.2025.112995","url":null,"abstract":"<div><div>Modification on molecular structure is an effective method to enhance the gating performance of a single-molecule field-effect transistor. In this article, the gating efficiency is modulated through substituting heteroatom (O, S and Se) in a five-membered cyclic compound. The result shows that the heteroatom and the connection site have significant effects on the gating performance of a single-molecule field-effect transistor. When the five-membered ring connects to the molecular backbone through C2 and C5 sites, the conductance of transmission eigenchannels locating in the source–drain bias window varies most significantly in furan-based (heteroatom O) device. Then an enhanced ON-state current and a suppressed OFF-state current, as well as a large ON/OFF current ratio (41.5), are observed. While the five-membered ring connects at C2 and C4 sites, destructive quantum interference is introduced into the transmission spectra. Within the gate voltage range studied in this work, the transmission valley of selenophene-based (heteroatom Se) device enters the bias window. Thus a significantly suppressed OFF-state current and an even larger ON/OFF current ratio (355.9) are obtained. These results will provide theoretical direction in future design of single-molecule field-effect transistor with improved gating efficiency by introducing heteroatom.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 112995"},"PeriodicalIF":4.3,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144623691","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":"Optimizing interfacial band alignment and charge transfer in CuO/g-C3N4/InVO4 ternary heterojunction nanostructures","authors":"Amal Elfiad , Ilyas Belkhettab , Abdelmounaim Chetoui , Samira Slyemi , Fatsah Moulai , Toufik Hadjersi","doi":"10.1016/j.jpcs.2025.112981","DOIUrl":"10.1016/j.jpcs.2025.112981","url":null,"abstract":"<div><div>The current research explores the development of advanced nanocomposite materials featuring nanostructured heterojunctions with optimized capabilities for efficient photogenerated charge-carrier separation and generation of reactive species under solar-light excitation. This work introduces a novel ternary heterojunction, CuO/g-C<sub>3</sub>N<sub>4</sub>/InVO<sub>4</sub>, synthesized through a combined impregnation–hydrothermal method. The as-prepared nanoheterostructures were comprehensively characterized to understand their structural, textural, optical, and electrochemical properties, using a range of analytical techniques. The synergistic interactions among pure CuO, InVO<sub>4</sub>, and g-C<sub>3</sub>N<sub>4</sub>, with particle sizes ranging from 5 to 56 nm, led to the formation of the CuO/g-C<sub>3</sub>N<sub>4</sub>/InVO<sub>4</sub> heterojunction, which was confirmed through X-ray photoelectron spectroscopy (XPS) analysis. To further understand the electronic structure, a band alignment diagram of the n-type CuO, InVO<sub>4</sub>, and g-C<sub>3</sub>N<sub>4</sub> semiconductors was established based on data obtained from XPS and UV–vis diffuse reflectance spectroscopy (DRS/UV–vis). Additionally, a photoluminescence (PL)-based hydroxyl radical (•OH) trapping test was carried out on each individual compound, as well as their binary combinations, to assess charge-transfer behavior at the interfaces of the ternary heterojunction. The CuO/g-C<sub>3</sub>N<sub>4</sub>/InVO<sub>4</sub> heterojunction was ultimately rationalized, and its type was elucidated through hydroxyl radical trapping experiments and a constructed band alignment diagram.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 112981"},"PeriodicalIF":4.3,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663601","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}
Hak-Sang Lim , Sun-Woo Kim , Madhan Kuppusamy , Senthilkumar Muthu , Wha-Jung Kim
{"title":"Influence of synthesis and optimization parameters on NOx degradation performance of TiO2 nanoparticles via sol-gel method","authors":"Hak-Sang Lim , Sun-Woo Kim , Madhan Kuppusamy , Senthilkumar Muthu , Wha-Jung Kim","doi":"10.1016/j.jpcs.2025.113005","DOIUrl":"10.1016/j.jpcs.2025.113005","url":null,"abstract":"<div><div>Systematic optimization of titanium dioxide (TiO<sub>2</sub>) nanoparticles imparting the possibilities to enhance the environmental remediation through improved degradation of hazardous pollutants. This study examines the influence of sol-gel synthesis parameters such as calcination temperature (400–800 °C), acid catalysts, and pH levels (2–4) on the preparation of well optimized TiO<sub>2</sub> nanoparticles using titanium isopropoxide (TTIP). The systematic analyses revealed that the high photocatalytic performance strongly correlates with the phase purity, particle size, and surface area. The systematically optimized catalysts with a calcination temperature of 400 °C and pH of 2 exhibited pure anatase phase TiO<sub>2</sub> with a uniform crystallite size (11.5 nm) and bandgap energy of ∼3.16 eV. Calcination temperature and pH are essential factors that determine the crystal structure of TiO<sub>2</sub> and the efficacy of NO<sub>x</sub> degradation. The higher calcination temperatures led to the formation of a rutile phase and significantly reduced the photocatalytic activity. The optimized TiO<sub>2</sub> exhibited an enhanced NO<sub>x</sub> degradation efficiency of 49 %, outperforming commercial P25, which had an efficiency of 45 %. These findings provide valuable insights into the influence of the synthesis parameters on the development of high-performance TiO<sub>2</sub> photocatalysts for effective environmental remediation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113005"},"PeriodicalIF":4.3,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144633950","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 effect of rGO and GCN on charge transport mechanisms in CuS/rGO/GCN composites with enhanced dielectric functionality","authors":"Sarvesha Chandra Shyagathur , Jayadev Pattar , K. Mahendra , Abhishek Hiremath , R. Sreekanth , S.R. Manohara , Anil Halaudara Nagaraja Rao","doi":"10.1016/j.jpcs.2025.113012","DOIUrl":"10.1016/j.jpcs.2025.113012","url":null,"abstract":"<div><div>This study highlights the enhanced electrical and dielectric performance of copper sulfide (CuS)-based composites synthesized by incorporating electron-rich reduced graphene oxide (rGO) and semiconducting graphitic carbon nitride (GCN). These composites were synthesized via a hydrothermal method and characterized using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), UV–Visible and photoluminescence (PL) spectroscopy, to elucidate their structural, morphological, and optical properties. Among the hierarchical samples, CuS, CuS/rGO, CuS/GCN, and CuS/rGO/GCN composites, CuS/rGO demonstrated significantly improved DC and AC conductivity, attributed to the presence of abundant free charge carriers and the conductive 2D framework of rGO. AC conductivity followed Jonscher's universal power law, with the frequency exponent (S) ranging from 0.64 to 0.92. Notably, the CuS/rGO/GCN ternary composite exhibited superior dielectric and charge transport properties, driven by the synergistic interplay among CuS, rGO, and GCN. The dielectric constant (<em>ε</em>′) of the CuS/rGO/GCN composite showed highest value of 2921—approximately tenfold higher than that of pristine CuS (<em>ε</em>′ = 192.9). The dielectric relaxation behaviour was modelled using the Havriliak–Negami model, revealing a non-Debye type relaxation mechanism with absorption coefficient (α) less than 1 (0.58–0.86). The improved dielectric properties are attributed to strong interfacial and space charge polarization effects. Charge transfer mechanism in the composites was also studied using Impedance spectroscopy (IS), evaluated via Nyquist plots and corresponding equivalent circuit modelling. These findings demonstrate that CuS-based hybrid composites, particularly CuS/rGO/GCN composites, are promising materials for high-performance capacitive and energy storage applications due to their high dielectric constant and efficient charge transport characteristics.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113012"},"PeriodicalIF":4.3,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144623692","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}
Ghulam M. Mustafa , Samia Shahzadi , Huda A. Alburaih , Muhammad Furqan , N.A. Noor , A. Laref , Sohail Mumtaz
{"title":"Strain-driven electronic and thermoelectric modulation in Cs2CuMoX6 (X = Cl, Br) halide double perovskites","authors":"Ghulam M. Mustafa , Samia Shahzadi , Huda A. Alburaih , Muhammad Furqan , N.A. Noor , A. Laref , Sohail Mumtaz","doi":"10.1016/j.jpcs.2025.113007","DOIUrl":"10.1016/j.jpcs.2025.113007","url":null,"abstract":"<div><div>Halide-based double perovskites under biaxial strain propose a profound insight into their electronic and magnetic characteristics and emerge as a potential aspirant for spintronic applications. In this examination, the structural, electronic, magnetic, optoelectronic, and thermoelectric characteristics of Cs<sub>2</sub>CuMo (Cl/Br)<sub>6</sub> have been studied under biaxial strain by employing the WIEN2k software. The lattice constant value has been enhanced from 10.01 to 10.53 Å by substituting Cl with Br for an optimized FCC lattice. Their thermodynamic stability is affirmed by the computed values of enthalpy of formation i.e., −1.46 eV for Cs<sub>2</sub>CuMoCl<sub>6</sub> and -1.33 eV for Cs<sub>2</sub>CuMoBr<sub>6</sub>. The bandgap value is noticed as 0.94 and 0.32 eV for Cs<sub>2</sub>CuMoCl<sub>6</sub> and Cs<sub>2</sub>CuMoBr<sub>6,</sub> respectively, when calculated using GGA, and this bandgap increased to 2.25 and 0.93 eV when computed using GGA + mBJ. The integration of Hubbard's potential in the range of 1–5 eV further improves their bandgap to 2.38 eV (@1eV) to 2.58 eV (@5eV) for Cs<sub>2</sub>CuMoCl<sub>6</sub> and 0.96 eV (@1eV) to 1.09 eV (@5eV) for Cs<sub>2</sub>CuMoBr<sub>6</sub>. The compressive strain consistently reduces the bandgap, whereas tensile strain widens the bandgap till 3 %, which reduces on further increment of tensile strain to 5 % for Cs<sub>2</sub>CuMoCl<sub>6</sub>. The Mo magnetic moments and spin magnetization density at iso-value ±0.05 eÅ slightly vary under strain. The biaxial strain ranging from 0 to 4 % has been employed along with the GGA + mBJ potential to compute the optoelectronic and thermoelectric characteristics, underscoring their potential for transport and energy harvesting implementations.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113007"},"PeriodicalIF":4.3,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144604246","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}