Physics of the Solid State最新文献

Lattice Vibrational Analysis of Columbite-Type NiV2O6 铌型NiV2O6的晶格振动分析

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-04-13 DOI: 10.1134/S1063783425603467

Rachana Gaur, Ruby Jindal, Archana Tripathi, Aparna Shekhar, Naveen Kumar

{"title":"Lattice Vibrational Analysis of Columbite-Type NiV2O6","authors":"Rachana Gaur, Ruby Jindal, Archana Tripathi, Aparna Shekhar, Naveen Kumar","doi":"10.1134/S1063783425603467","DOIUrl":"10.1134/S1063783425603467","url":null,"abstract":"The Raman and infrared (IR) active phonon modes of the columbite-type oxide NiV2O6 (AB2O6) have been studied using Wilson’s GF matrix method. This analysis was carried out for NiV2O6, which crystallizes in the orthorhombic Pbcn space group and belongs to the (D_{{2h~}}^{{14}}) point group symmetry. The measurements of the zone center vibrational modes have been done with ten stretching and eight bending short range force constants. Theoretical assignments of optical vibrational modes for NiV2O6 in the Pbcn phase are reported here for the first time. The calculated optical vibrational modes for the compound NiV2O6 have been assigned appropriately and in agreement with the vibrational modes previously reported. The calculated phonon frequencies show excellent agreement with experimentally observed Raman spectra, confirming the validity and robustness of the GF matrix method. For each normal mode of the Columbite NiV2O6 the analysis of potential energy distribution (PED) has been done to analyze the significant impact of short-range force constants on different vibrational modes.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"68 4","pages":"388 - 400"},"PeriodicalIF":1.8,"publicationDate":"2026-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147665780","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Polymer/Semiconductor Structure for Recording X-Ray Images and Holographic Gratings in the Visible Spectral Region 用于记录x射线图像的聚合物/半导体结构和可见光谱区的全息光栅

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-04-13 DOI: 10.1134/S1063783425604266

A. Chirita

引用次数: 0

DFT Study of Ca2NaXO6 (X = Cl or Br) Double Perovskites: Structural, Electronic, Mechanical, Thermoelectric, and Optical Properties Ca2NaXO6 （X = Cl或Br）双钙钛矿的DFT研究：结构、电子、机械、热电和光学性质

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-04-13 DOI: 10.1134/S1063783425602978

Wissem Gouasmia, Djamel Boudjaadar, Faycal Oumelaz, Ouarda Nemiri, Akila Boumaza, Rabab Benredouane, Şule Uğur, A. K. Kushwaha, Gökay Uğur

{"title":"DFT Study of Ca2NaXO6 (X = Cl or Br) Double Perovskites: Structural, Electronic, Mechanical, Thermoelectric, and Optical Properties","authors":"Wissem Gouasmia, Djamel Boudjaadar, Faycal Oumelaz, Ouarda Nemiri, Akila Boumaza, Rabab Benredouane, Şule Uğur, A. K. Kushwaha, Gökay Uğur","doi":"10.1134/S1063783425602978","DOIUrl":"10.1134/S1063783425602978","url":null,"abstract":"First-principles calculations (FP-LAPW, WIEN2k) were used to investigate the double perovskites Ca2NaXO6 (X = Cl, Br). Geometry optimization yields the cubic (Fmbar {3}m) structure (no. 225) with a = 7.4693 Å (Cl) and a = 7.6236 Å (Br), indicating thermodynamic stability. Elastic constants satisfy the Born’s mechanical stability criteria, with high resistance to compression and shear; indicators (Pugh’s and Poisson’s ratios, Cauchy’s pressure) point to high hardness and intrinsic brittleness. Zener/percentage anisotropy show mild elastic anisotropy for Ca2NaClO6 (bulk modulus essentially isotropic) and near‑isotropy for Ca2NaBrO6. KTB‑mBJ band structures reveal direct Γ–Γ gaps of 1.75 eV (Cl) and 2.21 eV (Br), corresponding to absorption edges at 709 and 561 nm, respectively. Optical spectra exhibit strong ultraviolet absorption consistent with O‑2p → (Ca‑d, X‑p) transitions. Boltzmann transport (constant relaxation time, τ = 1 × 10‒14 s) combined with a Slack‑model lattice term gives temperature‑rising power factor and ZT ≈ 0.74 at 1000 K for both halides, benchmark‑consistent with published Sr‑halide and iodide analogues. Together, the direct visible‑edge gaps, UV selectivity, and stable high‑T thermoelectric performance identify Ca2NaClO6 and Ca2NaBrO6 as multifunctional energy materials spanning UV‑optoelectronic filtering/detection and high‑temperature waste‑heat harvesting.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"68 4","pages":"320 - 336"},"PeriodicalIF":1.8,"publicationDate":"2026-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147665783","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Predictive Modeling and Experimental Correlation of SnO2 Thin Films Synthesized by Ultrasonic Spray Pyrolysis for Gas Sensing Applications 气敏用超声喷雾热解合成SnO2薄膜的预测建模与实验关联

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-04-13 DOI: 10.1134/S1063783425603595

Salah Yahiaoui, Abdallah Attaf, Mohamed Othmane, Hanane Saidi, Mohamed Salah Aida

{"title":"Predictive Modeling and Experimental Correlation of SnO2 Thin Films Synthesized by Ultrasonic Spray Pyrolysis for Gas Sensing Applications","authors":"Salah Yahiaoui, Abdallah Attaf, Mohamed Othmane, Hanane Saidi, Mohamed Salah Aida","doi":"10.1134/S1063783425603595","DOIUrl":"10.1134/S1063783425603595","url":null,"abstract":"Tin dioxide (SnO2) thin films were synthesized using ultrasonic spray pyrolysis at a fixed substrate temperature of 400°C and a nozzle-to-substrate distance of 5 cm. SnCl2·2H2O was used as the precursor with molarities ranging from 0.01 to 0.1 mol/L. The influence of precursor molarity on the structural, morphological, optical, and electrical properties of the films was systematically investigated using X-ray diffraction, scanning electron microscopy, UV-Vis spectroscopy, and four-point probe measurements. As molarity increased, a clear evolution in film structure was observed: crystallite size decreased, surface morphology transitioned from porous to dense, and resistivity showed non-linear variation. Lower molarity films were found to have larger grains, higher porosity, and higher resistivity features known to enhance gas sensing performance due to increased surface reactivity and charge carrier modulation. To predict and interpret these variations, two multivariable models were proposed to correlate the optical band gap the first based on crystallite size and molarity, and the second on resistivity and molarity. The models exhibited strong agreement with experimental values. The resistivity-based model proved more robust, with prediction errors below 1.8%, and as low as 0.08% in some cases, while the crystallite-size-based model exhibited larger deviations, particularly at higher concentrations (up to 4.2%). Despite the absence of direct gas sensitivity measurements, the structural and electrical insights obtained provide a solid foundation for anticipating sensor behavior. These results demonstrate that combining experimental characterization with predictive modeling offers an effective strategy for tailoring SnO2 thin films for chemiresistive gas sensor applications prior to fabrication.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"68 4","pages":"354 - 366"},"PeriodicalIF":1.8,"publicationDate":"2026-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147665747","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The Effect of Thermal-Diffusion Doping on CdS:Cu Single Crystals 热扩散掺杂对CdS:Cu单晶的影响

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-04-13 DOI: 10.1134/S1063783426600317

Huseyn Mikail Mammadov, Suleyman Nuslat Sarmasov

引用次数: 0

Comparative Study of Sol–Gel and Co-Precipitation Synthesized CoAl2O4 Spinels 溶胶-凝胶法与共沉淀法合成CoAl2O4尖晶石的比较研究

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-04-13 DOI: 10.1134/S1063783425603042

Devashish Sarkar, Purvee Bhardwaj, Lakhan Kumar Parmar, Anand Yadav

{"title":"Comparative Study of Sol–Gel and Co-Precipitation Synthesized CoAl2O4 Spinels","authors":"Devashish Sarkar, Purvee Bhardwaj, Lakhan Kumar Parmar, Anand Yadav","doi":"10.1134/S1063783425603042","DOIUrl":"10.1134/S1063783425603042","url":null,"abstract":"Cobalt aluminate (CoAl2O4) is a spinel oxide with notable structural stability and optical properties, making it a promising material for applications in pigments, sensors, and optoelectronics. In this study, CoAl2O4 samples were synthesized via two different methods: sol–gel auto-combustion (SGAC) using D‑Glucose (DG) and Aloe vera (AV) as fuel agents, and co-precipitation. The synthesized samples were analyzed by X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, ultraviolet–visible (UV‑Vis) spectrophotometry, and photoluminescence (PL) measurements to analyze their structural and optical characteristics. Rietveld refinement of the XRD data revealed a cubic spinel structure (space group Fd–3m), with an average crystallite size ranging from 20.65 to 29.88 nm. Sol–gel derived samples exhibited lower microstrain values ((0.45–0.85) × 10–3) compared to co-precipitated samples (0.97 × 10–3), suggesting enhanced crystallinity and reduced lattice distortions. FT-IR spectra indicated characteristic Co–O and Al‒O vibrations. UV-Vis analysis revealed absorption features characteristic of Co2+ d–d transitions, and the optical band gaps, estimated using Tauc plots, ranged from 3.69 to 3.97 eV. The photoluminescence spectra displayed distinct emission peaks near 595 nm, corresponding to the electronic transition from the 4T1(P) excited state to the 4A2(F) ground state of Co2+ ions situated in tetrahedral sites. These findings emphasize the effectiveness of green fuels in modulating nanoscale properties and suggest that sol–gel synthesis with bio-derived fuels offers a sustainable alternative to traditional methods for tailoring functional spinel oxides.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"68 4","pages":"367 - 375"},"PeriodicalIF":1.8,"publicationDate":"2026-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147665782","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Novel Bis-Thiadiazole Compound: Synthetic, Optical Properties, and Computational Calculations 新型双噻二唑化合物：合成、光学性质和计算计算

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-04-13 DOI: 10.1134/S1063783426600366

Abdelrhman G. Abdelaal, Yasser H. Zaki, Sayed A. Ahmed, Hassan M. Abdel-aziz, Ahmed M. Hussein, Hitler Louis, Mohamed Habib Mrad, Abdullah A. Alotaibi, A. M. Kamal, A. M. Hassanien

{"title":"Novel Bis-Thiadiazole Compound: Synthetic, Optical Properties, and Computational Calculations","authors":"Abdelrhman G. Abdelaal, Yasser H. Zaki, Sayed A. Ahmed, Hassan M. Abdel-aziz, Ahmed M. Hussein, Hitler Louis, Mohamed Habib Mrad, Abdullah A. Alotaibi, A. M. Kamal, A. M. Hassanien","doi":"10.1134/S1063783426600366","DOIUrl":"10.1134/S1063783426600366","url":null,"abstract":"In this study, a novel compound, diethyl 5,5'-(isophthaloylbis(hydrazin-2-yl-1-ylidene))(5E,5'E)-bis(4-phenyl-4,5-dihydro-1,3,4-thiadiazole-2-carboxylate), was designed and synthesized with a moderate yield. The structure of the bis-thiadiazole compound was elucidated through nuclear magnetic resonance (NMR), Fourier transform infrared spectroscopy (FTIR), mass spectrometry (MS), and elemental analysis techniques. Computational quantum mechanical calculations at the DFT level were employed to investigate its structure, including frontier molecular orbital (FMO), natural bond orbital (NBO) analysis, molecular electrostatic potential (MESP) analysis, and excited state calculations. The crystallographic structure of the bis-thiadiazole thin film was explored by X-ray diffraction (XRD) investigation. Absorbance spectra and photoluminescence (PL) of the investigated compound were used to deduce the molar absorption coefficient (({{varepsilon }_{{{text{molar}}}}})), the optical band transitions, and the emission peak position. The optical gap energy ((E_{{{text{gap}}}}^{{{text{opt}}}})) of bis-thiadiazole organic molecules in dimethyl sulfoxide (DMSO) and bis-thiadiazole thin films was estimated using the absorbance spectrum fitting (ASF) approach. The current research has been focused on the development of novel, effective, and selective organic compounds for potential applications in various modern fields, including optical materials, as well as in medical and biological research.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"68 4","pages":"376 - 387"},"PeriodicalIF":1.8,"publicationDate":"2026-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147665748","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Effect of a Doping Gradient on the Performance of HTL-Free Mixed-Halide Perovskite Solar Cells: A Simulation Study 掺杂梯度对无html混合卤化物钙钛矿太阳能电池性能的影响：模拟研究

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-04-13 DOI: 10.1134/S1063783425604114

Ameer Humza Awan, Muhammad Shakaib, Muhammad Ehtesham ul Haque

{"title":"Effect of a Doping Gradient on the Performance of HTL-Free Mixed-Halide Perovskite Solar Cells: A Simulation Study","authors":"Ameer Humza Awan, Muhammad Shakaib, Muhammad Ehtesham ul Haque","doi":"10.1134/S1063783425604114","DOIUrl":"10.1134/S1063783425604114","url":null,"abstract":"This study examines a perovskite solar cell with HTL-free arrangement, using Cs0.05(FA0.77MA0.23)0.95Pb(I0.77Br0.23)3 as the absorber and TiO2 as the electron transport layer (ETL). The photovoltaic performance of the solar cell is assessed using the SCAPS-1D software tool by varying several parameters such as doping concentration gradients, layer thickness, defect density, and the number of subdivided layers. The results indicate that the doping gradients in the perovskite absorber exert the most significant influence on efficiency, underscoring the critical role of layer engineering. The optimal value of doping gradient results in 30% enhancement in power conversion, in comparison to uniform doping. The efficiency for power conversion for the optimized configuration is found equal to 21.77% and the corresponding values of the open-circuit voltage, short-circuit current and fill factor are 1.16 V, 21.32 mA cm–2, and 87.46%, respectively. These insights provide a foundation for future advancements in material optimization, stability improvement, and scalable fabrication, driving the development of next-generation perovskite solar technologies.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"68 4","pages":"342 - 353"},"PeriodicalIF":1.8,"publicationDate":"2026-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147665784","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Impact of V2O5 Doping on the AC Conductivity and Dielectric Relaxation Properties of K0.5Na0.5NbO3 Ceramics V2O5掺杂对K0.5Na0.5NbO3陶瓷交流电导率和介电弛豫性能的影响

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-03-13 DOI: 10.1134/S1063783425603650

Kamala Sujani Dasary, K. V. Ramesh, A. V. N. Ramalingeswara Rao

{"title":"Impact of V2O5 Doping on the AC Conductivity and Dielectric Relaxation Properties of K0.5Na0.5NbO3 Ceramics","authors":"Kamala Sujani Dasary, K. V. Ramesh, A. V. N. Ramalingeswara Rao","doi":"10.1134/S1063783425603650","DOIUrl":"10.1134/S1063783425603650","url":null,"abstract":"Lead-free K0.5Na0.5NbO3 (KNN) ceramics doped with varying concentrations of V2O5 (0, 1, 3, 5, and 9 mol %) were synthesized via a conventional solid-state method and sintered at 1100°C to evaluate the effects of vanadium modification on structural and electrical behavior. X-ray diffraction and Rietveld refinement confirmed the preservation of an orthorhombic perovskite structure for all compositions, with systematic lattice distortions and the emergence of minor secondary phases at higher V2O5 levels, indicating partial substitution and limited solubility. Dielectric, impedance, and modulus analyses conducted over 30 Hz–1 MHz and 30–400°C revealed thermally activated relaxation and non-Debye response characteristics. The AC conductivity exhibited dispersive behavior consistent with Jonscher’s universal power law, reaching a maximum value on the order of 10–4 S cm–1 at elevated temperatures. Electrical transport was governed predominantly by grain-boundary effects and small-polaron hopping facilitated by V-induced defect states and oxygen vacancies. Increasing V2O5 content resulted in reduced DC conductivity and higher activation energy, attributed to a decreased concentration of mobile oxygen-based charge carriers and the electronic influence of vanadium. Among the examined compositions, 5 mol % V2O5 provided the best balance between conductivity enhancement and dielectric stability. Overall, the results demonstrate that controlled V2O5 incorporation is an effective strategy to tailor defect chemistry, conduction mechanisms, and dielectric response in KNN-based lead-free functional ceramics for high-temperature applications.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"68 3","pages":"246 - 259"},"PeriodicalIF":1.8,"publicationDate":"2026-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147441703","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Nanocomposites Based on Multilayer Carbon Nanotubes and Gallium Selenide Synthesized by Laser Ablation in Liquid 液体激光烧蚀法制备多层碳纳米管与硒化镓纳米复合材料

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-03-13 DOI: 10.1134/S1063783425600864

A. M. Aliyeva, F. V. Hajiyeva, V. M. Salmanov, A. G. Guseinov, M. A. Jafarov, R. M. Mamedov

引用次数: 0