Pub Date : 2026-01-14DOI: 10.1007/s11664-025-12662-4
Keshav Kumar Mishra, Saurav Mishra, Praveen K. Surolia
Temperature and humidity are the two critical external parameters that substantially influence the efficiency of dye-sensitized solar cells (DSSCs). The performance of DSSCs is reliant upon several factors, including electrolyte characteristics, the dye applied on the semiconductor, and charge separation. Temperature and humidity may impact DSSCs in various ways in terms of their structural and mechanistic quality, hence affecting their performance. This work involved the testing of DSSCs under diverse temperature and humidity settings. The power conversion efficiency (PCE) of the DSSCs was notably reduced by about 28% when the temperature rose from 25°C to 60°C and by about 39% when both temperature and humidity were elevated simultaneously from 25°C to 60°C and from 75% to 100%, respectively. Elevated temperatures and humidity circumstances may result in dye degradation and desorption from the semiconductor, electrolyte degradation, and an increase in charge recombination, finally affecting the JSC and diminishing the device’s overall performance. This study will facilitate potential commercialization of DSSCs in actual weather circumstances.
{"title":"Effects of Changing Humidity and Temperature Environment on the Performance of Dye-Sensitized Solar Cells","authors":"Keshav Kumar Mishra, Saurav Mishra, Praveen K. Surolia","doi":"10.1007/s11664-025-12662-4","DOIUrl":"10.1007/s11664-025-12662-4","url":null,"abstract":"<div><p>Temperature and humidity are the two critical external parameters that substantially influence the efficiency of dye-sensitized solar cells (DSSCs). The performance of DSSCs is reliant upon several factors, including electrolyte characteristics, the dye applied on the semiconductor, and charge separation. Temperature and humidity may impact DSSCs in various ways in terms of their structural and mechanistic quality, hence affecting their performance. This work involved the testing of DSSCs under diverse temperature and humidity settings. The power conversion efficiency (PCE) of the DSSCs was notably reduced by about 28% when the temperature rose from 25°C to 60°C and by about 39% when both temperature and humidity were elevated simultaneously from 25°C to 60°C and from 75% to 100%, respectively. Elevated temperatures and humidity circumstances may result in dye degradation and desorption from the semiconductor, electrolyte degradation, and an increase in charge recombination, finally affecting the <i>J</i><sub>SC</sub> and diminishing the device’s overall performance. This study will facilitate potential commercialization of DSSCs in actual weather circumstances.</p></div>","PeriodicalId":626,"journal":{"name":"Journal of Electronic Materials","volume":"55 3","pages":"2728 - 2736"},"PeriodicalIF":2.5,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147339215","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-14DOI: 10.1007/s11664-025-12638-4
Yu Li, Hui Li
Tb-activated phosphors are crucial for achieving narrow-band green emission in modern optoelectronic devices, but their thermal and chemical instability under high power restricts practical application. In this study, we prepared a Sr0.97Ba0.02Ga2O4:0.01Tb3+ phosphor featuring low thermal quenching, which retains 80% of its initial luminous intensity even at 210°C. Partial substitution of Sr2+ with Ba2+ introduces more polar and rigid bonds, significantly enhancing thermal stability; first-principles elastic modulus calculations corroborate this structural stiffening effect. The sample’s structure, morphology, and optical properties were characterized: x-ray diffraction (XRD) and Fourier transform infrared (FT-IR) spectroscopy confirm a highly pure phase with space group P21/c and a Ga-O stretching vibration at 679 cm−1. Under 378-nm excitation, the green emission intensity at 543 nm is nearly tripled compared to Sr0.99Ga2O4:0.01Tb3+, with CIE color coordinates of (0.2731, 0.4789). These results demonstrate the promising application potential of this phosphor for solid-state lighting and provide theoretical support for the site substitution mechanism. The material was synthesized using a high-temperature solid-state method and is compatible with near-ultraviolet (UV) chips, making it suitable for high-power light-emitting diodes/micro-light-emitting diodes (LEDs/µLEDs), display backlighting, and automotive lighting applications.
{"title":"Lattice Rigidity Engineering via Ba Substitution for Near-Zero Thermal Quenching in Tb3+:SrGa2O4 Phosphors","authors":"Yu Li, Hui Li","doi":"10.1007/s11664-025-12638-4","DOIUrl":"10.1007/s11664-025-12638-4","url":null,"abstract":"<div><p>Tb-activated phosphors are crucial for achieving narrow-band green emission in modern optoelectronic devices, but their thermal and chemical instability under high power restricts practical application. In this study, we prepared a Sr<sub>0.97</sub>Ba<sub>0.02</sub>Ga<sub>2</sub>O<sub>4</sub>:0.01Tb<sup>3+</sup> phosphor featuring low thermal quenching, which retains 80% of its initial luminous intensity even at 210°C. Partial substitution of Sr<sup>2+</sup> with Ba<sup>2+</sup> introduces more polar and rigid bonds, significantly enhancing thermal stability; first-principles elastic modulus calculations corroborate this structural stiffening effect. The sample’s structure, morphology, and optical properties were characterized: x-ray diffraction (XRD) and Fourier transform infrared (FT-IR) spectroscopy confirm a highly pure phase with space group P21/c and a Ga-O stretching vibration at 679 cm<sup>−1</sup>. Under 378-nm excitation, the green emission intensity at 543 nm is nearly tripled compared to Sr<sub>0.99</sub>Ga<sub>2</sub>O<sub>4</sub>:0.01Tb<sup>3+</sup>, with CIE color coordinates of (0.2731, 0.4789). These results demonstrate the promising application potential of this phosphor for solid-state lighting and provide theoretical support for the site substitution mechanism. The material was synthesized using a high-temperature solid-state method and is compatible with near-ultraviolet (UV) chips, making it suitable for high-power light-emitting diodes/micro-light-emitting diodes (LEDs/µLEDs), display backlighting, and automotive lighting applications.</p></div>","PeriodicalId":626,"journal":{"name":"Journal of Electronic Materials","volume":"55 3","pages":"3085 - 3097"},"PeriodicalIF":2.5,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147339213","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-13DOI: 10.1007/s11664-025-12652-6
M. Abaker, Khalid I. A. Ahmed, Hassna M. Ali
This study provides a comprehensive analysis of cesium (Cs)-doped cobalt oxide (Co3O4) thin films for carbon monoxide (CO) detection. These films were prepared using spray pyrolysis with Cs content of 1–5 wt.% and were characterized by x-ray diffraction (XRD), field-emission scanning electron microscopy (FESEM), photoluminescence (PL) spectroscopy, and ultraviolet–visible (UV–Vis) spectroscopy. XRD analysis confirmed that the cubic spinel phase was preserved and the crystallite sizes decreased nonlinearly from 77.3 nm to 54.9 nm with increasing Cs content, whereas FESEM showed a morphological evolution from triangular to disordered structures. PL spectra revealed enhanced defect-related emissions with an increase in Cs concentration. Electrical measurements showed that 3 wt.% Cs-doped film exhibited the best conductivity and optimal performance for CO detection at 200°C and exhibited a nearly linear response (R2 = 0.988) from 65 ppm to 500 ppm, with a detection limit of 65 ppm. These results indicate that Cs doping can fine-tune the microstructure, defect density, and charge transport for improving the sensitivity and selectivity of Co3O4-based CO sensors for environmental monitoring applications.
{"title":"Structural, Microstructural, and Optical Properties of Cs-Doped Co3O4 Thin Films Prepared by Spray Pyrolysis for Environmental CO Monitoring in Najran","authors":"M. Abaker, Khalid I. A. Ahmed, Hassna M. Ali","doi":"10.1007/s11664-025-12652-6","DOIUrl":"10.1007/s11664-025-12652-6","url":null,"abstract":"<div><p>This study provides a comprehensive analysis of cesium (Cs)-doped cobalt oxide (Co<sub>3</sub>O<sub>4</sub>) thin films for carbon monoxide (CO) detection. These films were prepared using spray pyrolysis with Cs content of 1–5 wt.% and were characterized by x-ray diffraction (XRD), field-emission scanning electron microscopy (FESEM), photoluminescence (PL) spectroscopy, and ultraviolet–visible (UV–Vis) spectroscopy. XRD analysis confirmed that the cubic spinel phase was preserved and the crystallite sizes decreased nonlinearly from 77.3 nm to 54.9 nm with increasing Cs content, whereas FESEM showed a morphological evolution from triangular to disordered structures. PL spectra revealed enhanced defect-related emissions with an increase in Cs concentration. Electrical measurements showed that 3 wt.% Cs-doped film exhibited the best conductivity and optimal performance for CO detection at 200°C and exhibited a nearly linear response (<i>R</i><sup>2</sup> = 0.988) from 65 ppm to 500 ppm, with a detection limit of 65 ppm. These results indicate that Cs doping can fine-tune the microstructure, defect density, and charge transport for improving the sensitivity and selectivity of Co<sub>3</sub>O<sub>4</sub>-based CO sensors for environmental monitoring applications.</p></div>","PeriodicalId":626,"journal":{"name":"Journal of Electronic Materials","volume":"55 4","pages":"3720 - 3738"},"PeriodicalIF":2.5,"publicationDate":"2026-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147363327","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-11DOI: 10.1007/s11664-025-12633-9
Hazhar Hamad Rasul, Ibrahim Nazem Qader, Safar Saeed Mohammed, Shujahadeen Bakr Aziz, Ibrahim Luqman Salih, Dlshad Aziz Hamid, Pshdar Ahmed Ibrahim, Abubakr Wsu Muhammed, Karukh Ali Babakr, Bala Talib Ali, Peyman Aspoukeh, Hossein Khojasteh, Samir Mustafa Hamad, Peshawa H. Mahmood
Solid polymer electrolytes (SPEs) are attractive options for next-generation energy storage systems owing to their safety, versatility, and cost-effectiveness. However, their low ionic conductivity makes them unsuitable for practical use. This study created a new chitosan (CS)-dextran (Dx) blend SPE containing ammonium thiocyanate (NH4SCN) and zinc oxide (ZnO) nanoparticles. The SPE was plasticized with different glycerol concentrations (8–40 wt%). The films were created via solution casting and rigorously examined to determine the effect of glycerol on structural, physicochemical, dielectric, and electrochemical performance. x-Ray diffraction (XRD) revealed a mostly amorphous structure, with crystallinity decreasing linearly from 25.32% to 18.63%. The Fourier transform infrared (FTIR) analysis confirms the successful incorporation of chitosan, dextran, ammonium thiocyanate, and ZnO nanofillers via characteristic vibrational bands, while the ion transport parameters (ionic conductivity, mobility, diffusion coefficient, and transference number) showed increased ion migration and charge carrier contribution within the composite polymer–electrolyte system. Electrochemical impedance spectroscopy (EIS) revealed a considerable decrease in bulk resistance from 167.8 kΩ to 104 Ω, which resulted in an increase in ionic conductivity from 0.025 µS·cm−1 to 62.43 µS·cm−1, over 2500-fold. Dielectric investigations revealed that the dielectric constant increased from 1.6 × 103 to 9.5 × 104, while dielectric loss increased from 1.2 × 102 to 8.0 × 103, indicating enhanced dipolar relaxation and interfacial polarization. Furthermore, relaxation time dropped from 35.15 µs to 0.67 µs, indicating quicker ion dynamics and efficient dielectric response at greater glycerol concentrations. The combination of glycerol plasticization and ZnO nanoparticle reinforcement produced flexible, highly amorphous, and ionically conductive membranes with improved dielectric performance. These results show that CS–Dx–NH4SCN–ZnO–glycerol composites are cost-effective, high-performance SPEs for sustainable energy storage applications.
{"title":"Glycerol Plasticization Boosts Ionic Conductivity in NH4SCN/ZnO-Doped Chitosan–Dextran Electrolytes","authors":"Hazhar Hamad Rasul, Ibrahim Nazem Qader, Safar Saeed Mohammed, Shujahadeen Bakr Aziz, Ibrahim Luqman Salih, Dlshad Aziz Hamid, Pshdar Ahmed Ibrahim, Abubakr Wsu Muhammed, Karukh Ali Babakr, Bala Talib Ali, Peyman Aspoukeh, Hossein Khojasteh, Samir Mustafa Hamad, Peshawa H. Mahmood","doi":"10.1007/s11664-025-12633-9","DOIUrl":"10.1007/s11664-025-12633-9","url":null,"abstract":"<div><p>Solid polymer electrolytes (SPEs) are attractive options for next-generation energy storage systems owing to their safety, versatility, and cost-effectiveness. However, their low ionic conductivity makes them unsuitable for practical use. This study created a new chitosan (CS)-dextran (Dx) blend SPE containing ammonium thiocyanate (NH<sub>4</sub>SCN) and zinc oxide (ZnO) nanoparticles. The SPE was plasticized with different glycerol concentrations (8–40 wt%). The films were created via solution casting and rigorously examined to determine the effect of glycerol on structural, physicochemical, dielectric, and electrochemical performance. x-Ray diffraction (XRD) revealed a mostly amorphous structure, with crystallinity decreasing linearly from 25.32% to 18.63%. The Fourier transform infrared (FTIR) analysis confirms the successful incorporation of chitosan, dextran, ammonium thiocyanate, and ZnO nanofillers via characteristic vibrational bands, while the ion transport parameters (ionic conductivity, mobility, diffusion coefficient, and transference number) showed increased ion migration and charge carrier contribution within the composite polymer–electrolyte system. Electrochemical impedance spectroscopy (EIS) revealed a considerable decrease in bulk resistance from 167.8 kΩ to 104 Ω, which resulted in an increase in ionic conductivity from 0.025 µS·cm<sup>−1</sup> to 62.43 µS·cm<sup>−1</sup>, over 2500-fold. Dielectric investigations revealed that the dielectric constant increased from 1.6 × 10<sup>3</sup> to 9.5 × 10<sup>4</sup>, while dielectric loss increased from 1.2 × 10<sup>2</sup> to 8.0 × 10<sup>3</sup>, indicating enhanced dipolar relaxation and interfacial polarization. Furthermore, relaxation time dropped from 35.15 µs to 0.67 µs, indicating quicker ion dynamics and efficient dielectric response at greater glycerol concentrations. The combination of glycerol plasticization and ZnO nanoparticle reinforcement produced flexible, highly amorphous, and ionically conductive membranes with improved dielectric performance. These results show that CS–Dx–NH<sub>4</sub>SCN–ZnO–glycerol composites are cost-effective, high-performance SPEs for sustainable energy storage applications.</p></div>","PeriodicalId":626,"journal":{"name":"Journal of Electronic Materials","volume":"55 3","pages":"2702 - 2727"},"PeriodicalIF":2.5,"publicationDate":"2026-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147338368","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-11DOI: 10.1007/s11664-025-12646-4
Kinithi M. K. Wickramaratne, Narayan Acharya, Farshid Ramezanipour
Charge storage based on anion intercalation is far less common than processes involving cation intercalation. Recently, oxide-anion-based charge storage has been demonstrated in some oxide materials through a pseudocapacitive process. In this work, quasi-two-dimensional (2D) oxides with the formula LaSrMn0.5M0.5O4 (M = Co, Ni) were investigated with respect to their pseudocapacitive charge storage properties. The two materials are isostructural and comprise 2D layers of BO6 octahedra (B is a transition metal), separated by La/Sr. The pseudocapacitive charge storage, involving the intercalation and deintercalation of oxide ion, is facilitated by the wide gap between 2D layers. The diffusive and capacitive contributions to the observed current were analyzed. In addition, symmetric full cells were fabricated using both materials. At a current density of 0.5 A/g in a symmetric cell in 1 M KOH, LaSrMn0.5Co0.5O4 and LaSrMn0.5Ni0.5O4 showed respective specific capacitance values of 193 F/g and 60 F/g, and energy densities of 68 Wh/kg and 21 Wh/kg, at a power density of 1600 W/kg. Importantly, compared to other anion-based charge storage systems, LaSrMn0.5Co0.5O4 shows remarkable specific capacitance and energy density values, which are superior to those of many previously reported pseudocapacitors operating based on oxide intercalation. This material also shows very stable performance, retaining its specific capacitance even after 10,000 charge–discharge cycles.
基于阴离子插入的电荷存储远不如涉及阳离子插入的过程常见。近年来,氧化物阴离子基电荷存储已通过赝电容工艺在一些氧化物材料中得到证实。在这项工作中,研究了公式为LaSrMn0.5M0.5O4 (M = Co, Ni)的准二维(2D)氧化物的赝电容电荷存储性能。这两种材料是同结构的,由BO6八面体(B是过渡金属)的二维层组成,由La/Sr分离。赝电容电荷存储涉及到氧化物离子的嵌入和脱嵌,这有利于二维层之间的宽间隙。分析了扩散性和容性对观测电流的贡献。此外,使用这两种材料制备了对称的全电池。在1 M KOH、0.5 a /g电流密度下,LaSrMn0.5Co0.5O4和LaSrMn0.5Ni0.5O4的比电容值分别为193 F/g和60 F/g,能量密度分别为68 Wh/kg和21 Wh/kg,功率密度为1600 W/kg。重要的是,与其他阴离子基电荷存储系统相比,LaSrMn0.5Co0.5O4具有显著的比电容和能量密度值,优于许多先前报道的基于氧化物嵌入的假电容器。这种材料也显示出非常稳定的性能,即使在10,000次充放电循环后也能保持其特定的电容。
{"title":"Charge Storage in Quasi-2D Oxides LaSrMn0.5M0.5O4 (M = Co, Ni)","authors":"Kinithi M. K. Wickramaratne, Narayan Acharya, Farshid Ramezanipour","doi":"10.1007/s11664-025-12646-4","DOIUrl":"10.1007/s11664-025-12646-4","url":null,"abstract":"<div><p>Charge storage based on anion intercalation is far less common than processes involving cation intercalation. Recently, oxide-anion-based charge storage has been demonstrated in some oxide materials through a pseudocapacitive process. In this work, quasi-two-dimensional (2D) oxides with the formula LaSrMn<sub>0.5</sub>M<sub>0.5</sub>O<sub>4</sub> (M = Co, Ni) were investigated with respect to their pseudocapacitive charge storage properties. The two materials are isostructural and comprise 2D layers of BO<sub>6</sub> octahedra (B is a transition metal), separated by La/Sr. The pseudocapacitive charge storage, involving the intercalation and deintercalation of oxide ion, is facilitated by the wide gap between 2D layers. The diffusive and capacitive contributions to the observed current were analyzed. In addition, symmetric full cells were fabricated using both materials. At a current density of 0.5 A/g in a symmetric cell in 1 M KOH, LaSrMn<sub>0.5</sub>Co<sub>0.5</sub>O<sub>4</sub> and LaSrMn<sub>0.5</sub>Ni<sub>0.5</sub>O<sub>4</sub> showed respective specific capacitance values of 193 F/g and 60 F/g, and energy densities of 68 Wh/kg and 21 Wh/kg, at a power density of 1600 W/kg. Importantly, compared to other anion-based charge storage systems, LaSrMn<sub>0.5</sub>Co<sub>0.5</sub>O<sub>4</sub> shows remarkable specific capacitance and energy density values, which are superior to those of many previously reported pseudocapacitors operating based on oxide intercalation. This material also shows very stable performance, retaining its specific capacitance even after 10,000 charge–discharge cycles.</p></div>","PeriodicalId":626,"journal":{"name":"Journal of Electronic Materials","volume":"55 3","pages":"2546 - 2554"},"PeriodicalIF":2.5,"publicationDate":"2026-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147338468","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-11DOI: 10.1007/s11664-025-12650-8
Ahmad Ali, Abd Ullah, Danyal Khan, Mamoon Ur Rasheed, Tanveer Ahmad, Muhammad Jawad, Imran Shakir
A first-principles study was conducted to investigate the structural, optoelectronic, and thermoelectric properties of Sc2SrX4 (X = S, Se) chalcogenides in the tetragonal I-42d space group. The ground-state properties were computed using the Tran–Blaha modified Becke–Johnson potential (TB-mBJ) potential. The phonon dispersion and ab initio molecular dynamics (AIMD) study confirmed the dynamic stability of the materials. The formation energy per atom (eV) of the Sc2SrS4 and Sc2SrSe4 materials was found to be −2.12 and −2.51, respectively. The electronic study predicted a direct-bandgap semiconducting nature of the materials. The energy bandgaps of Sc2SrS4 are 1.1 eV (Perdew–Burke–Ernzerhof generalized gradient approximation [PBE-GGA]) and 1.5 eV (TB-mBJ), and those of Sc2SrSe4 are 0.8 eV (PBE-GGA) and 1.2 eV (TB-mBJ). The optical parameters were computed in the energy range of 0–14 eV. The highest values of ε1(ω) and ε2(ω) in the visible region of the optical spectrum make the materials attractive candidates for photovoltaic applications. The Seebeck coefficients suggest that Sc2SrS4 displays n-type behavior at low temperatures and p-type at higher temperatures, and Sc2SrSe4 demonstrates n-type semiconducting behavior. Thermoelectric analysis indicates that Sc2SrS4 exhibits higher electrical and electronic thermal conductivity when compared to the Sc2SrSe4 material.
采用第一性原理研究了四边形I-42d空间群中Sc2SrX4 (X = S, Se)硫族化合物的结构、光电和热电性质。利用trans - blaha修正的贝克-约翰逊势(TB-mBJ)势计算了基态性质。声子色散和从头算分子动力学(AIMD)研究证实了材料的动态稳定性。Sc2SrS4和Sc2SrSe4材料的单原子形成能(eV)分别为- 2.12和- 2.51。电子研究预测了材料的直接带隙半导体性质。Sc2SrS4的能带隙分别为1.1 eV (Perdew-Burke-Ernzerhof广义梯度近似[PBE-GGA])和1.5 eV (TB-mBJ), Sc2SrSe4的能带隙分别为0.8 eV (PBE-GGA)和1.2 eV (TB-mBJ)。计算了0 ~ 14 eV能量范围内的光学参数。在可见光区ε1(ω)和ε2(ω)的最大值使该材料成为光伏应用的有吸引力的候选材料。Seebeck系数表明,Sc2SrS4在低温下表现为n型行为,在高温下表现为p型行为,Sc2SrSe4表现为n型半导体行为。热电分析表明,与Sc2SrSe4材料相比,Sc2SrS4具有更高的电导率和电子导热性。
{"title":"Ab Initio Study of Dynamically Stable Sc2SrX4 (X = S, Se): Promising Ternary Chalcogenides for Green Energy Harvesting","authors":"Ahmad Ali, Abd Ullah, Danyal Khan, Mamoon Ur Rasheed, Tanveer Ahmad, Muhammad Jawad, Imran Shakir","doi":"10.1007/s11664-025-12650-8","DOIUrl":"10.1007/s11664-025-12650-8","url":null,"abstract":"<div><p>A first-principles study was conducted to investigate the structural, optoelectronic, and thermoelectric properties of Sc<sub>2</sub>SrX<sub>4</sub> (X = S, Se) chalcogenides in the tetragonal I-42d space group. The ground-state properties were computed using the Tran–Blaha modified Becke–Johnson potential (TB-mBJ) potential. The phonon dispersion and ab initio molecular dynamics (AIMD) study confirmed the dynamic stability of the materials. The formation energy per atom (eV) of the Sc<sub>2</sub>SrS<sub>4</sub> and Sc<sub>2</sub>SrSe<sub>4</sub> materials was found to be −2.12 and −2.51, respectively. The electronic study predicted a direct-bandgap semiconducting nature of the materials. The energy bandgaps of Sc<sub>2</sub>SrS<sub>4</sub> are 1.1 eV (Perdew–Burke–Ernzerhof generalized gradient approximation [PBE-GGA]) and 1.5 eV (TB-mBJ), and those of Sc<sub>2</sub>SrSe<sub>4</sub> are 0.8 eV (PBE-GGA) and 1.2 eV (TB-mBJ). The optical parameters were computed in the energy range of 0–14 eV. The highest values of ε<sub>1</sub>(ω) and ε<sub>2</sub>(ω) in the visible region of the optical spectrum make the materials attractive candidates for photovoltaic applications. The Seebeck coefficients suggest that Sc<sub>2</sub>SrS<sub>4</sub> displays n-type behavior at low temperatures and p-type at higher temperatures, and Sc<sub>2</sub>SrSe<sub>4</sub> demonstrates n-type semiconducting behavior. Thermoelectric analysis indicates that Sc<sub>2</sub>SrS<sub>4</sub> exhibits higher electrical and electronic thermal conductivity when compared to the Sc<sub>2</sub>SrSe<sub>4</sub> material.</p></div>","PeriodicalId":626,"journal":{"name":"Journal of Electronic Materials","volume":"55 3","pages":"2988 - 2999"},"PeriodicalIF":2.5,"publicationDate":"2026-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147338369","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-09DOI: 10.1007/s11664-025-12640-w
Muhammad Aslam, Nimra Bhatti, Muhammad Basit, Muhammad Zubair
Folic acid-coated zinc ferrite (ZnFe2O4) nanoparticles were integrated into a polyvinyl alcohol (PVA) matrix through solution casting. The objective was to modify the properties of PVA at a minimal concentration of nanoparticles while preventing agglomeration. X-ray diffraction analysis confirmed the presence of the incorporated phases, and changes in the hydrodynamic size of the FA-ZnFe2O4 nanoparticles were observed via zeta sizing. Fourier transform infrared spectroscopy verified the presence of the folic acid coating. Ultraviolet–visible spectroscopy showed a redshift in optical absorption and notable alterations in the direct bandgap (5.44 eV to 4.92 eV). Furthermore, changes in the Urbach energy (0.48 eV to 0.70 eV), extinction coefficient (1.78 × 10−4 to 5.24 × 10−3 at 400 nm), refractive index (1.18 to 2.64 at 270 nm), and optical conductivity (2.88 × 109 S−1 to 1.34 × 1011 S−1 at 400 nm) were documented. Additionally, frequency-dependent electrical analysis indicated an increase in the dielectric constant (1.02 to 3.8 at 1 MHz), a decrease in the dielectric loss (5.39 to 2.99 at 10 MHz), and an enhancement in AC conductivity (8.11 × 10−4 S m−1 to 1.52 × 10−3 S m−1). These films have potential applications in wide-bandgap UV-photodetectors and dielectric devices.