Pub Date : 2025-11-21DOI: 10.1016/j.solidstatesciences.2025.108139
Feng-Jun Zhang , Zi-Chen Wang , Yu-Hong Niu , Jie Ma
For ultimate photocatalytic CO2 reduction efficiency, In2O3 synthesized via co-precipitation/calcination was architecturally integrated with Bi2MoO6 through solvothermal assembly, constructing composite catalysts. In2O3 incorporation triggered absorption edge red-shifting, quenched photoluminescence, and amplified photocurrent density. The 2 %-In2O3 composite delivered 12.5 μmol/g/h CO yield under 300W xenon lamp – achieving a 2.5-fold enhancement versus pure In2O3 and a 1.8-fold gain relative to pure Bi2MoO6. This superiority arose from heterostructuring induced by In2O3 loading, which expedited photogenerated carrier mobility and elevated CO2 conversion activity.
{"title":"Direct Z-scheme In2O3/Bi2MoO6 heterojunction: Efficient photocatalyst for CO2 reduction","authors":"Feng-Jun Zhang , Zi-Chen Wang , Yu-Hong Niu , Jie Ma","doi":"10.1016/j.solidstatesciences.2025.108139","DOIUrl":"10.1016/j.solidstatesciences.2025.108139","url":null,"abstract":"<div><div>For ultimate photocatalytic CO<sub>2</sub> reduction efficiency, In<sub>2</sub>O<sub>3</sub> synthesized via co-precipitation/calcination was architecturally integrated with Bi<sub>2</sub>MoO<sub>6</sub> through solvothermal assembly, constructing composite catalysts. In<sub>2</sub>O<sub>3</sub> incorporation triggered absorption edge red-shifting, quenched photoluminescence, and amplified photocurrent density. The 2 %-In<sub>2</sub>O<sub>3</sub> composite delivered 12.5 μmol/g/h CO yield under 300W xenon lamp – achieving a 2.5-fold enhancement versus pure In<sub>2</sub>O<sub>3</sub> and a 1.8-fold gain relative to pure Bi<sub>2</sub>MoO<sub>6</sub>. This superiority arose from heterostructuring induced by In<sub>2</sub>O<sub>3</sub> loading, which expedited photogenerated carrier mobility and elevated CO<sub>2</sub> conversion activity.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"171 ","pages":"Article 108139"},"PeriodicalIF":3.3,"publicationDate":"2025-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145578421","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-19DOI: 10.1016/j.solidstatesciences.2025.108138
Takashi Ikeda
The Ar-irradiation effects on graphite thin film have been investigated using first-principles MD simulations. We introduced a novel damping medium to avoid artifacts due to periodic boundary conditions. This methodology allows to elucidate the detailed processes of the defect formation. We find that the irradiation of our graphite sample with 380 keV Ar tends to create di-vacancies in graphene sheets. This process is due to intralayer displacements of the C atom targeted by the incoming Ar. The inclusion of di-vacancies in the irradiated samples is proved by comparing our simulated Raman spectra with the experimental ones.
{"title":"Ar-irradiation effects on graphite thin film revealed from first-principles based simulations","authors":"Takashi Ikeda","doi":"10.1016/j.solidstatesciences.2025.108138","DOIUrl":"10.1016/j.solidstatesciences.2025.108138","url":null,"abstract":"<div><div>The Ar-irradiation effects on graphite thin film have been investigated using first-principles MD simulations. We introduced a novel damping medium to avoid artifacts due to periodic boundary conditions. This methodology allows to elucidate the detailed processes of the defect formation. We find that the irradiation of our graphite sample with 380 keV Ar tends to create di-vacancies in graphene sheets. This process is due to intralayer displacements of the C atom targeted by the incoming Ar. The inclusion of di-vacancies in the irradiated samples is proved by comparing our simulated Raman spectra with the experimental ones.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"170 ","pages":"Article 108138"},"PeriodicalIF":3.3,"publicationDate":"2025-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569174","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-17DOI: 10.1016/j.solidstatesciences.2025.108135
Siwar El Ghali , Inmaculada Álvarez-Serrano , Maria Luisa López , Abdessalem Badri , Faouzi Aloui
This work reports the cost-effective synthesis of dual-phase cobalt molybdate (α/β-CoMoO4) nanorods and highlights the unique electrochemical advantages arising from the coexistence of the two polymorphs. Using a facile coprecipitation method followed by calcination and mechanical grinding, nanorods with controlled α/β phase ratios were obtained. Structural (XRD, FTIR) and morphological (SEM/TEM) analyses confirmed the successful engineering of a dual-phase architecture, while magnetic measurements evidenced antiferromagnetic ordering below 11.4 K. When evaluated as anodes for lithium-ion batteries, α/β-CoMoO4 nanorods displayed stable lithiation/delithiation processes, high specific capacity (up to 1246 mAh g−1), and remarkable rate performance, retaining substantial capacity even at 10 Ag−1. The improved reversibility and cycling performance (up to 289 cycles) are attributed to the complementary lithium storage mechanisms of the α (intercalation + conversion) and β (conversion) phases, which synergistically enhance kinetics and structural resilience. These findings underline the crucial role of phase engineering in tailoring the electrochemical behavior of CoMoO4, opening new opportunities for low-cost, high-performance anode materials in next-generation energy storage systems.
本工作报道了双相钼酸钴（α/β-CoMoO4）纳米棒的经济高效合成，并强调了两种多晶相共存所产生的独特电化学优势。采用易共沉淀法-煅烧-机械研磨法制备了α/β相比可控的纳米棒。结构（XRD， FTIR）和形态（SEM/TEM）分析证实了双相结构的成功工程，而磁性测量证明了11.4 K以下的反铁磁有序。作为锂离子电池的阳极，α/β-CoMoO4纳米棒表现出稳定的锂化/去锂化过程、高比容量（高达1246 mAh g−1）和显著的倍率性能，即使在10 Ag−1下也能保持可观的容量。提高的可逆性和循环性能（高达289次循环）归因于α（插层+转化）和β（转化）相的互补锂储存机制，它们协同增强了动力学和结构弹性。这些发现强调了相位工程在调整CoMoO4电化学行为方面的关键作用，为下一代储能系统中低成本、高性能的阳极材料开辟了新的机会。
{"title":"Facile synthesis of α/β-CoMoO4 nanorods: Phase-dependent electrochemical performance and high-rate stability","authors":"Siwar El Ghali , Inmaculada Álvarez-Serrano , Maria Luisa López , Abdessalem Badri , Faouzi Aloui","doi":"10.1016/j.solidstatesciences.2025.108135","DOIUrl":"10.1016/j.solidstatesciences.2025.108135","url":null,"abstract":"<div><div>This work reports the cost-effective synthesis of dual-phase cobalt molybdate (α/β-CoMoO<sub>4</sub>) nanorods and highlights the unique electrochemical advantages arising from the coexistence of the two polymorphs. Using a facile coprecipitation method followed by calcination and mechanical grinding, nanorods with controlled α/β phase ratios were obtained. Structural (XRD, FTIR) and morphological (SEM/TEM) analyses confirmed the successful engineering of a dual-phase architecture, while magnetic measurements evidenced antiferromagnetic ordering below 11.4 K. When evaluated as anodes for lithium-ion batteries, α/β-CoMoO<sub>4</sub> nanorods displayed stable lithiation/delithiation processes, high specific capacity (up to 1246 mAh g<sup>−1</sup>), and remarkable rate performance, retaining substantial capacity even at 10 Ag<sup>−1</sup>. The improved reversibility and cycling performance (up to 289 cycles) are attributed to the complementary lithium storage mechanisms of the α (intercalation + conversion) and β (conversion) phases, which synergistically enhance kinetics and structural resilience. These findings underline the crucial role of phase engineering in tailoring the electrochemical behavior of CoMoO<sub>4</sub>, opening new opportunities for low-cost, high-performance anode materials in next-generation energy storage systems.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"170 ","pages":"Article 108135"},"PeriodicalIF":3.3,"publicationDate":"2025-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569111","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This research employs density functional theory (DFT) within the GGA-PBE framework to investigate the structural, electronic, mechanical, and optical characteristics of lead-free fluoride-based double perovskites Na2LiXF6 (X = Al, Ga, In, Tl). All compounds are found to crystallize in a stable cubic Fmm structure, with Goldschmidt tolerance factors confirming their structural integrity. The materials exhibit direct band gaps at the Γ-point, which decrease progressively from 6.83 eV (for Al) to 3.32 eV (for Tl), indicating potential suitability for UV to near-visible optoelectronic applications. The calculated elastic constants verify mechanical stability, showing an increasing trend in ductility with heavier atomic masses. Optical evaluations demonstrate strong transparency in the UV region, distinct dielectric responses, and absorption and reflectivity patterns consistent with band gap variation. Overall, Na2LiXF6 compounds emerge as promising lead-free candidates for efficient optoelectronic device applications.
本研究采用GGA-PBE框架内的密度泛函理论（DFT）研究了无铅氟基双钙钛矿Na2LiXF6 （X = Al, Ga, In, Tl）的结构、电子、机械和光学特性。发现所有化合物结晶在一个稳定的立方Fm3 - m结构中，戈德施密特公差系数证实了它们的结构完整性。材料在Γ-point处表现出直接带隙，从6.83 eV （Al）逐渐减小到3.32 eV (Tl)，表明潜在的紫外到近可见光电应用的适用性。计算得到的弹性常数证实了材料的力学稳定性，表明随着原子质量的增加，材料的延展性有增加的趋势。光学评价表明，该材料在紫外区具有很强的透明度，具有明显的介电响应，吸收和反射率模式与带隙变化一致。总的来说，Na2LiXF6化合物是高效光电器件应用的有前途的无铅候选者。
{"title":"Computational design of Na2LiXF6 (X = Al, Ga, In, Tl) alkali halide perovskites for emerging optoelectronic technologies","authors":"Md. Mahin Tasdid , Md. Rubayed Hasan Pramanik , Aijaz Rasool Chaudhry , Ahmad Irfan , Nacer Badi , Md. Ferdous Rahman","doi":"10.1016/j.solidstatesciences.2025.108133","DOIUrl":"10.1016/j.solidstatesciences.2025.108133","url":null,"abstract":"<div><div>This research employs density functional theory (DFT) within the GGA-PBE framework to investigate the structural, electronic, mechanical, and optical characteristics of lead-free fluoride-based double perovskites Na<sub>2</sub>LiXF<sub>6</sub> (X = Al, Ga, In, Tl). All compounds are found to crystallize in a stable cubic Fm<span><math><mrow><mover><mn>3</mn><mo>‾</mo></mover></mrow></math></span>m structure, with Goldschmidt tolerance factors confirming their structural integrity. The materials exhibit direct band gaps at the Γ-point, which decrease progressively from 6.83 eV (for Al) to 3.32 eV (for Tl), indicating potential suitability for UV to near-visible optoelectronic applications. The calculated elastic constants verify mechanical stability, showing an increasing trend in ductility with heavier atomic masses. Optical evaluations demonstrate strong transparency in the UV region, distinct dielectric responses, and absorption and reflectivity patterns consistent with band gap variation. Overall, Na<sub>2</sub>LiXF<sub>6</sub> compounds emerge as promising lead-free candidates for efficient optoelectronic device applications.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"170 ","pages":"Article 108133"},"PeriodicalIF":3.3,"publicationDate":"2025-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145517872","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-13DOI: 10.1016/j.solidstatesciences.2025.108136
Mehdi Akermi , Mohamed Ben Bechir
We establish a coherent structure–property framework for the hybrid halide [N(CH3)3H]2CdCl4 by integrating crystallography, thermal analysis, broadband optics, photodynamics, and dielectric spectroscopy. Powder X-ray diffraction confirms an orthorhombic, non-centrosymmetric phase (Pna21) supported by STEM–EDS and vibrational fingerprints of [CdCl4]2− units and trimethylammonium cations. Thermogravimetry shows no mass loss up to ∼533 K, underscoring robust stability well above the phase-transition window. Differential scanning calorimetry resolves two reversible transitions at 253/263 K and 290/300 K with ∼10 K hysteresis and order–disorder entropies. Diffuse-reflectance UV–Vis treated via the Kubelka–Munk transform (α/S vs hν) reveals a direct band gap Eg (298 K) = 4.18 eV, narrowing to ∼4.10 eV at 350 K, accompanied by a modest red shift and an emergent Urbach tail indicative of strengthened exciton–phonon coupling. Consistently, steady-state PL (peak ∼472 nm) red-shifts, broadens (FWHM ∼105 → ∼125 nm), and quenches by ∼22 % on heating, while TRPL lifetimes contract (⟨τ⟩ ≈ 22 → ∼9 ns), signaling thermally activated non-radiative channels. Temperature-dependent permittivity exhibits step-like switching with ∼10 K hysteresis and minimal dispersion across 20–106 Hz, mirroring the calorimetric transitions and consolidating an opto-lattice coupling scenario in which lattice reorganizations regulate both band-edge and emissive dynamics. These cross-validated correlations position [N(CH3)3H]2CdCl4 as a promising platform for stimuli-responsive dielectrics and UV–Vis–NIR photonic functions.
{"title":"Opto-lattice coupling and thermally switchable dielectric transition in [N(CH3)3H]2CdCl4","authors":"Mehdi Akermi , Mohamed Ben Bechir","doi":"10.1016/j.solidstatesciences.2025.108136","DOIUrl":"10.1016/j.solidstatesciences.2025.108136","url":null,"abstract":"<div><div>We establish a coherent structure–property framework for the hybrid halide [N(CH<sub>3</sub>)<sub>3</sub>H]<sub>2</sub>CdCl<sub>4</sub> by integrating crystallography, thermal analysis, broadband optics, photodynamics, and dielectric spectroscopy. Powder X-ray diffraction confirms an orthorhombic, non-centrosymmetric phase (<em>Pna</em>2<sub>1</sub>) supported by STEM–EDS and vibrational fingerprints of [CdCl<sub>4</sub>]<sup>2−</sup> units and trimethylammonium cations. Thermogravimetry shows no mass loss up to ∼533 K, underscoring robust stability well above the phase-transition window. Differential scanning calorimetry resolves two reversible transitions at 253/263 K and 290/300 K with ∼10 K hysteresis and order–disorder entropies. Diffuse-reflectance UV–Vis treated via the Kubelka–Munk transform (α/S vs hν) reveals a direct band gap E<sub>g</sub> (298 K) = 4.18 eV, narrowing to ∼4.10 eV at 350 K, accompanied by a modest red shift and an emergent Urbach tail indicative of strengthened exciton–phonon coupling. Consistently, steady-state PL (peak ∼472 nm) red-shifts, broadens (FWHM ∼105 → ∼125 nm), and quenches by ∼22 % on heating, while TRPL lifetimes contract (⟨τ⟩ ≈ 22 → ∼9 ns), signaling thermally activated non-radiative channels. Temperature-dependent permittivity exhibits step-like switching with ∼10 K hysteresis and minimal dispersion across 20–10<sup>6</sup> Hz, mirroring the calorimetric transitions and consolidating an opto-lattice coupling scenario in which lattice reorganizations regulate both band-edge and emissive dynamics. These cross-validated correlations position [N(CH<sub>3</sub>)<sub>3</sub>H]<sub>2</sub>CdCl<sub>4</sub> as a promising platform for stimuli-responsive dielectrics and UV–Vis–NIR photonic functions.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"170 ","pages":"Article 108136"},"PeriodicalIF":3.3,"publicationDate":"2025-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145517384","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-12DOI: 10.1016/j.solidstatesciences.2025.108134
Mohamed Bouzidi , Dhaifallah R. Almalawi , Idris H. Smaili , N.I. Aljuraide , Ali Alzahrani , A. Saftah , Mohamed Ben Bechir
This study presents a comprehensive investigation of the optoelectronic properties of Cs2AgBiCl6, a promising lead-free double perovskite material. UV–Vis absorption measurements reveal an indirect bandgap of approximately 2.61 eV, consistent with other lead-free perovskites. Photoluminescence (PL) and time-resolved photoluminescence (TRPL) analyses highlight a large Stokes shift and two distinct recombination pathways, involving a fast decay component associated with shallow traps and a slower, long-lived process attributed to self-trapped excitons (STEs) or polarons. Transient absorption spectroscopy (TAS) further elucidates carrier dynamics, confirming the material’s suitability for advanced photonic applications. Raman spectroscopy reveals light-induced structural modifications and enhanced electron–phonon coupling, which promote the stabilization of excitonic species. Impedance spectroscopy measurements demonstrate that illumination significantly enhances charge-carrier mobility and conductivity, indicating a transition in the conduction mechanism from overlapping large-polaron tunneling (OLPT) in the dark to correlated barrier hopping (CBH) under illumination. Overall, Cs2AgBiCl6 exhibits characteristic semiconducting behavior with tunable charge-transport properties and enhanced photoresponse, making it a strong candidate for next-generation optoelectronic devices, including photodetectors and light-harvesting systems.
{"title":"Light-induced charge transport and carrier dynamics in lead-free Cs2AgBiCl6 double perovskite: Toward stable optical materials for photonic applications","authors":"Mohamed Bouzidi , Dhaifallah R. Almalawi , Idris H. Smaili , N.I. Aljuraide , Ali Alzahrani , A. Saftah , Mohamed Ben Bechir","doi":"10.1016/j.solidstatesciences.2025.108134","DOIUrl":"10.1016/j.solidstatesciences.2025.108134","url":null,"abstract":"<div><div>This study presents a comprehensive investigation of the optoelectronic properties of Cs<sub>2</sub>AgBiCl<sub>6</sub>, a promising lead-free double perovskite material. UV–Vis absorption measurements reveal an indirect bandgap of approximately 2.61 eV, consistent with other lead-free perovskites. Photoluminescence (PL) and time-resolved photoluminescence (TRPL) analyses highlight a large Stokes shift and two distinct recombination pathways, involving a fast decay component associated with shallow traps and a slower, long-lived process attributed to self-trapped excitons (STEs) or polarons. Transient absorption spectroscopy (TAS) further elucidates carrier dynamics, confirming the material’s suitability for advanced photonic applications. Raman spectroscopy reveals light-induced structural modifications and enhanced electron–phonon coupling, which promote the stabilization of excitonic species. Impedance spectroscopy measurements demonstrate that illumination significantly enhances charge-carrier mobility and conductivity, indicating a transition in the conduction mechanism from overlapping large-polaron tunneling (OLPT) in the dark to correlated barrier hopping (CBH) under illumination. Overall, Cs<sub>2</sub>AgBiCl<sub>6</sub> exhibits characteristic semiconducting behavior with tunable charge-transport properties and enhanced photoresponse, making it a strong candidate for next-generation optoelectronic devices, including photodetectors and light-harvesting systems.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"170 ","pages":"Article 108134"},"PeriodicalIF":3.3,"publicationDate":"2025-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569180","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-12DOI: 10.1016/j.solidstatesciences.2025.108131
Sachin V. Desarada , Shweta N. Chaure , Vijaya S. Vallabhapurapu , Sreedevi Vallabhapurapu , Nandu B. Chaure
We report a rapid thermal processing (RTP) technique for post-processing the selenization and sulfurization of CuInGaSe2 (CIGS) thin films. CIGS films fabricated via RF-sputtering were exposed to cyclic RTP in elemental sulfur and selenium vapor atmospheres. Sulfurization was performed at 300–700 °C with multiple cycles of 10-s pulses, while selenization employed 350–450 °C. Comprehensive characterization using Raman spectroscopy, XRD with Rietveld refinement, SEM, UV–Vis spectroscopy, and EDS revealed controlled S/(S + Se) tuning from 0.10 to 0.63 during sulfurization and bandgap modulation from 1.08 to 1.24 eV. Single-phase CuInGa(S,Se)2 formation was confirmed at 500 °C. Crystallite size increased from 27 nm for as-deposited to 78 nm for RTP annealed sample, with proportional microstrain reduction. RTP enables 50–60 % faster processing compared to conventional tube furnace methods, significantly reducing thermal budget while maintaining precise compositional control. This approach eliminates toxic H2S and H2Se gases, making it suitable for industrial-scale manufacturing of bandgap-engineered CIGS solar cells and tandem photovoltaic applications.
{"title":"Bandgap engineering of CIGS thin films via rapid thermal processing for photovoltaic applications","authors":"Sachin V. Desarada , Shweta N. Chaure , Vijaya S. Vallabhapurapu , Sreedevi Vallabhapurapu , Nandu B. Chaure","doi":"10.1016/j.solidstatesciences.2025.108131","DOIUrl":"10.1016/j.solidstatesciences.2025.108131","url":null,"abstract":"<div><div>We report a rapid thermal processing (RTP) technique for post-processing the selenization and sulfurization of CuInGaSe<sub>2</sub> (CIGS) thin films. CIGS films fabricated via RF-sputtering were exposed to cyclic RTP in elemental sulfur and selenium vapor atmospheres. Sulfurization was performed at 300–700 °C with multiple cycles of 10-s pulses, while selenization employed 350–450 °C. Comprehensive characterization using Raman spectroscopy, XRD with Rietveld refinement, SEM, UV–Vis spectroscopy, and EDS revealed controlled S/(S + Se) tuning from 0.10 to 0.63 during sulfurization and bandgap modulation from 1.08 to 1.24 eV. Single-phase CuInGa(S,Se)<sub>2</sub> formation was confirmed at 500 °C. Crystallite size increased from 27 nm for as-deposited to 78 nm for RTP annealed sample, with proportional microstrain reduction. RTP enables 50–60 % faster processing compared to conventional tube furnace methods, significantly reducing thermal budget while maintaining precise compositional control. This approach eliminates toxic H<sub>2</sub>S and H<sub>2</sub>Se gases, making it suitable for industrial-scale manufacturing of bandgap-engineered CIGS solar cells and tandem photovoltaic applications.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"170 ","pages":"Article 108131"},"PeriodicalIF":3.3,"publicationDate":"2025-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569112","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-11DOI: 10.1016/j.solidstatesciences.2025.108132
Anwarul Haq , S.M. Sohail Gilani , M. Amin , Fadiyah Antar Makin , Hala Siddiq , Tasawer Shahzad Ahmad , Altaf Ur Rahman , Ramash Sharma , A.A. Mubarak
This study employs DFT to predict the structural, mechanical, and optoelectronic properties of Rb2CuB'Cl6 (where B' = Ga, In). The Goldschmidt tolerance factor and modified tolerance factor values for these compounds fall within the specified ranges, indicating a structurally stable double halide perovskite structure. Analysis using the Global Instability Index indicates that Rb2CuInCl6 exhibits higher stability compared to Rb2CuGaCl6. First-principles molecular dynamics simulations were performed at 600 K for 20 ps. The stable total energy fluctuations confirmed their thermodynamic stability. Additionally, phonon band structure analysis revealed no negative frequencies at the Γ point, demonstrating their dynamic stability. Additionally, the negative enthalpy of these compounds further demonstrates their stability. The calculated direct bandgaps, with and without spin-orbit coupling, are 1.26 eV and 1.33 eV for Rb2CuGaCl6, and 1.60 eV and 1.65 eV for Rb2CuInCl6, respectively. These appropriately narrow bandgaps facilitate visible-light absorption, resulting in high absorption coefficients α(ω) ≈ 7.0 × 104 cm−1 for Rb2CuGaCl6 and 4.2 × 104 cm−1 for Rb2CuInCl6. High conductivity, and low reflectivity (R(ω)), making them promising semiconductors for optoelectronic applications. The evaluation of thermoelectric and transport properties revealed that the perovskite Rb2CuXCl6 (X = Ga, In) boasts a higher electronic figure of merit, highlighting its potential for thermoelectric applications.
{"title":"Lead-free Rb2CuXCl6 (X = Ga, In) double perovskites: A first-principles approach to energy loss, elasticity, and energy conversion properties","authors":"Anwarul Haq , S.M. Sohail Gilani , M. Amin , Fadiyah Antar Makin , Hala Siddiq , Tasawer Shahzad Ahmad , Altaf Ur Rahman , Ramash Sharma , A.A. Mubarak","doi":"10.1016/j.solidstatesciences.2025.108132","DOIUrl":"10.1016/j.solidstatesciences.2025.108132","url":null,"abstract":"<div><div>This study employs DFT to predict the structural, mechanical, and optoelectronic properties of Rb<sub>2</sub>CuB'Cl<sub>6</sub> (where B' = Ga, In). The Goldschmidt tolerance factor and modified tolerance factor values for these compounds fall within the specified ranges, indicating a structurally stable double halide perovskite structure. Analysis using the Global Instability Index indicates that Rb<sub>2</sub>CuInCl<sub>6</sub> exhibits higher stability compared to Rb<sub>2</sub>CuGaCl<sub>6</sub>. First-principles molecular dynamics simulations were performed at 600 K for 20 ps. The stable total energy fluctuations confirmed their thermodynamic stability. Additionally, phonon band structure analysis revealed no negative frequencies at the Γ point, demonstrating their dynamic stability. Additionally, the negative enthalpy of these compounds further demonstrates their stability. The calculated direct bandgaps, with and without spin-orbit coupling, are 1.26 eV and 1.33 eV for Rb<sub>2</sub>CuGaCl<sub>6</sub>, and 1.60 eV and 1.65 eV for Rb<sub>2</sub>CuInCl<sub>6</sub>, respectively. These appropriately narrow bandgaps facilitate visible-light absorption, resulting in high absorption coefficients α(ω) ≈ 7.0 × 10<sup>4</sup> cm<sup>−1</sup> for Rb<sub>2</sub>CuGaCl<sub>6</sub> and 4.2 × 10<sup>4</sup> cm<sup>−1</sup> for Rb<sub>2</sub>CuInCl<sub>6</sub>. High conductivity, and low reflectivity (R(ω)), making them promising semiconductors for optoelectronic applications. The evaluation of thermoelectric and transport properties revealed that the perovskite Rb<sub>2</sub>CuXCl<sub>6</sub> (X = Ga, In) boasts a higher electronic figure of merit, highlighting its potential for thermoelectric applications.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"171 ","pages":"Article 108132"},"PeriodicalIF":3.3,"publicationDate":"2025-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145622577","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-07DOI: 10.1016/j.solidstatesciences.2025.108130
Artem P. Tarutin , Gennady K. Vdovin , Dmitry A. Medvedev
Layered nickelate phases represent a convenient matrix for designing complex oxides intended for high-temperature applications. This study examines the structural, electrical, and electrochemical properties of the novel Pr1.8–xLaxBa0.2NiO4+δ (x = 0.0–0.8) materials as potential air electrodes for reversible solid oxide cells (rSOCs). Additionally, we attempted to study the hydration ability of these materials. These materials are based on the Ruddlesden-Popper phase, Pr2NiO4+δ, which is known for its mixed ionic-electronic transport behavior and favorable oxygen-diffusion characteristics. Substituting praseodymium with lanthanum and barium partially enhances the phase stability and optimizes the defect chemistry, improving the electrochemical performance of the designed electrodes. Compared with traditional perovskite and Ruddlesden-Popper cathode materials, the proposed electrode materials demonstrate superior surface oxygen exchange kinetics and thermal stability, positioning them as promising candidates for long-term rSOC applications.
{"title":"Ba and La co-doped Pr2NiO4+δ materials: Relationships between defect structure, thermal, and electrochemical properties","authors":"Artem P. Tarutin , Gennady K. Vdovin , Dmitry A. Medvedev","doi":"10.1016/j.solidstatesciences.2025.108130","DOIUrl":"10.1016/j.solidstatesciences.2025.108130","url":null,"abstract":"<div><div>Layered nickelate phases represent a convenient matrix for designing complex oxides intended for high-temperature applications. This study examines the structural, electrical, and electrochemical properties of the novel Pr<sub>1.8–x</sub>La<sub>x</sub>Ba<sub>0.2</sub>NiO<sub>4+δ</sub> (x = 0.0–0.8) materials as potential air electrodes for reversible solid oxide cells (rSOCs). Additionally, we attempted to study the hydration ability of these materials. These materials are based on the Ruddlesden-Popper phase, Pr<sub>2</sub>NiO<sub>4+δ</sub>, which is known for its mixed ionic-electronic transport behavior and favorable oxygen-diffusion characteristics. Substituting praseodymium with lanthanum and barium partially enhances the phase stability and optimizes the defect chemistry, improving the electrochemical performance of the designed electrodes. Compared with traditional perovskite and Ruddlesden-Popper cathode materials, the proposed electrode materials demonstrate superior surface oxygen exchange kinetics and thermal stability, positioning them as promising candidates for long-term rSOC applications.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"171 ","pages":"Article 108130"},"PeriodicalIF":3.3,"publicationDate":"2025-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145622661","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-06DOI: 10.1016/j.solidstatesciences.2025.108128
Dianta Ginting , Jong-Soo Rhyee
Topological crystalline insulators (TCIs) have revolutionized the design of thermoelectric materials by providing unprecedented opportunities to decouple electrical and thermal transport through quantum-protected surface states and strategic band engineering. This comprehensive review examines the exceptional thermoelectric performance enhancements achieved in Pb1-xSnxTe systems through synergistic exploitation of their topological nature and advanced nanostructuring strategies. The critical composition range x = 0.35–0.5 represents a topological phase transition where band inversion creates protected surface states while simultaneously enabling optimal bulk electronic structure modification. Strategic band engineering approaches—including compositional tuning via Se/S alloying (achieving band convergence), resonant doping with Na/K/Cl (optimizing carrier concentration), and valley convergence mechanisms—enable precise electronic property control while preserving topological characteristics. Complementary nanostructuring methodologies through hierarchical architectures spanning atomic-scale defects to mesoscale precipitates (2–10 nm) successfully decouple electronic and thermal transport via selective phonon scattering mechanisms. The most effective optimization strategies combine L-Σ valence band convergence with controlled nanoprecipitate formation, achieving remarkable ZT values up to 1.9 at 773-823 K—representing 300–1200 % enhancement over pristine compounds. Critical analysis reveals that weak topological perturbations (≤5 % alloying) maximize performance by maintaining beneficial band dispersion characteristics, while excessive disruption degrades both surface states and bulk transport properties. These findings establish fundamental design principles for next-generation topological thermoelectrics: (1) maintaining crystalline mirror symmetries during processing, (2) optimizing grain sizes (80–120 nm) for surface state preservation, (3) achieving optimal band convergence without destroying topological protection, and (4) implementing hierarchical phonon scattering while preserving electrical percolation. This review synthesizes current understanding of topology-enhanced transport phenomena and provides comprehensive guidance for developing superior thermoelectric materials that harness quantum protection mechanisms for practical energy conversion applications.
{"title":"Review: Enhancing thermoelectric performance by simultaneous band engineering, nanostructuring, and topological phase transition in topological crystal insulator Pb1-xSnxTe (x=0.4 and x=0.5)","authors":"Dianta Ginting , Jong-Soo Rhyee","doi":"10.1016/j.solidstatesciences.2025.108128","DOIUrl":"10.1016/j.solidstatesciences.2025.108128","url":null,"abstract":"<div><div>Topological crystalline insulators (TCIs) have revolutionized the design of thermoelectric materials by providing unprecedented opportunities to decouple electrical and thermal transport through quantum-protected surface states and strategic band engineering. This comprehensive review examines the exceptional thermoelectric performance enhancements achieved in Pb<sub>1-x</sub>Sn<sub>x</sub>Te systems through synergistic exploitation of their topological nature and advanced nanostructuring strategies. The critical composition range x = 0.35–0.5 represents a topological phase transition where band inversion creates protected surface states while simultaneously enabling optimal bulk electronic structure modification. Strategic band engineering approaches—including compositional tuning via Se/S alloying (achieving band convergence), resonant doping with Na/K/Cl (optimizing carrier concentration), and valley convergence mechanisms—enable precise electronic property control while preserving topological characteristics. Complementary nanostructuring methodologies through hierarchical architectures spanning atomic-scale defects to mesoscale precipitates (2–10 nm) successfully decouple electronic and thermal transport via selective phonon scattering mechanisms. The most effective optimization strategies combine L-Σ valence band convergence with controlled nanoprecipitate formation, achieving remarkable ZT values up to 1.9 at 773-823 K—representing 300–1200 % enhancement over pristine compounds. Critical analysis reveals that weak topological perturbations (≤5 % alloying) maximize performance by maintaining beneficial band dispersion characteristics, while excessive disruption degrades both surface states and bulk transport properties. These findings establish fundamental design principles for next-generation topological thermoelectrics: (1) maintaining crystalline mirror symmetries during processing, (2) optimizing grain sizes (80–120 nm) for surface state preservation, (3) achieving optimal band convergence without destroying topological protection, and (4) implementing hierarchical phonon scattering while preserving electrical percolation. This review synthesizes current understanding of topology-enhanced transport phenomena and provides comprehensive guidance for developing superior thermoelectric materials that harness quantum protection mechanisms for practical energy conversion applications.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"170 ","pages":"Article 108128"},"PeriodicalIF":3.3,"publicationDate":"2025-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145517881","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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