样式: 排序: IF: - GO 导出 标记为已读
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Electronic and optical properties of semiconducting BeN4 nanoribbons J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-23 Mingrui Zhu, Qingfang Li, Lei Zhang, Jing Su, Cuihong Yang, Haifeng Wang
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Hydrothermally synthesized rGO based FeSe nanocomposite as electrocatalyst for oxygen evolution reaction J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-17 Wajeeha Perveen, Haifa A. Alyousef, B.M. Alotaibi, Albandari.W. Alrowaily, Khalid I. Hussein, A.M.A. Henaish
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Persulfate activated by Cu46Zr44.5Al7.5Y2 metallic glasses for efficient treatment of high concentration organic wastewater J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-16 Bowen Zhao, Yichao Wang, Zhengkun Li, Chao Zheng, Hong Li, Haifeng Zhang, Zhengwang Zhu
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Strain-induced changes in the electronic, optical and mechanical properties of the inorganic cubic halide perovskite Sr3PBr3 with FP-DFT J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-16 Avijit Ghosh, Ferdous Ahmed, Md. Jannatul Ferdous, Mst. Miftahul Jannat Juhi, Mohammad Fokhrul Islam Buian, Asif Ahammad Miazee, Muhammad Sajid, Md. Maniruzzaman, Ammar M. Tighezza, Md Farad Ahmmed, Md. Shoriful Islam
In recent years, inorganic perovskite materials have garnered significant attention in solar technology due to their outstanding structural, optical, mechanical, and electronic properties. A comprehensive investigation, employing first-principles density-functional theory, was conducted to assess the impact of compressive and tensile strain on the optical and electrical properties of cubic perovskite
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Sulfur doped Co3O4 catalyst for efficient and stable oxygen evolution reaction at high current density J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-16 Guijin Yang, Fen Liu, Yujun Fu, Jinyun Li, Jingru Jiao, Weiwei Wang, Dongyang Fang, Chen Cheng, Zhengmei Zhang
The development of oxygen evolution reaction (OER) electrocatalysts with excellent stability at high current density is key to achieving efficient hydrogen production, and spinel CoO is a promising alternative material, yet its application to high current density remains challenging. Here, we employ doping engineering to apply CoO modified by S to the OER. The doping of S optimizes the electronic environment
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Highly efficient CuO/reduced graphene oxide nanocomposite as an electrode material for electrochemical application J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-16 Tabinda Mushtaq, Muhammad Kaleem Shabbir, Muhammad Shafiq Ahmed, J.M. Ashfaq, Said Nasir Khisro, Mohsan Jelani, Javeed Akhtar, Ghulam Ali, Rabbia Naz, Ahmed Nadeem, Khalid Hussain Thebo
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Insight into Na and Sn substitutions on structural, electronic and thermodynamic responses of Li2FeSiO4 for next generation Li+-ion based batteries: A first principles study J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-16 Muhammad Moin, Mehrunisa Babar, Shuai Wang, Zishan Ahsan, Abdul Waheed Anwar, Anwar Ali, Saleem Shahbaz, Yangzhou Ma, Guangsheng Song
In this study, LiFeSiO has emerged as a promising alternative cathode material for next-generation Li-ion-based batteries due to its high theoretical capacity. We used spin density functional to investigate the structural, electronic, and thermodynamic responses of the pure and doped LiFeSiO system. In the Li-site is substituted by LiNaFeSiO, LiNaFeSiO, LiNaFeSiO, and in the Si-site, LiFeSiSnO, Li
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Three-dimensional flower-like N-doped tungsten carbide for enhanced hydrogen evolution reaction J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-15 Caimin He, Li Li, Ping Yin, Ting Lei
It has been critical and challenging to develop non-precious transition-metal-based eletrocatalysts with low-cost and long-term durability for efficient water splitting. Herein, self-supported nitrogen-doped tungsten carbide on iron-nickel foam (N-WC@INF) with three-dimensional flower-like structure was prepared by a simple hydrothermal reaction followed by simultaneous nitridation and carbonization
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Preparation of Co/Ni nanoparticles doped g-C3N4 for improving the electrochemical hydrogen storage performance of Co0.9Cu0.1Si alloy J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-11 Song Gao, Siqi Li, Miao Han, Yuanlong E, Hongsheng Jia
A facile liquid-phase reduction strategy was used to prepare cobalt and nickel nanoparticles doped graphitic carbon nitride (g-CN). CoCuSi alloy was manufactured by mechanical alloying. Subsequently, a series of g-CN, Co-g-CN and Ni-g-CN modified CoCuSi composites were fabricated via ball milling. The electrochemical hydrogen storage behaviors of metal doped g-CN/CoCuSi composite electrodes were studied
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Effect of modified surface of Co/Al2O3 on properties and catalytic performance for CO2 reforming of methane J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-10 Tanakorn Ratana, Supachai Jadsadajerm, Sabaithip Tungkamani, Wassachol Sumarasingha, Monrudee Phongaksorn
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Graphene nanoplatelets-polyaniline composite for the detection of cortisol J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-10 Zaryab Hassan, Sarah A. Alsalhi, Nidhal Drissi, Shaimaa A.M. Abdelmohsen, Jawariya Sattar, Parwasha Tehreem, Hadia Noor, Hind Alqurashi, A.M.A. Henaish, Hafiz Muhammad Tahir Farid
In this study, a highly selective Graphene oxide (GO)-Polyaniline (PANI) modified glassy carbon electrode (GCE) was fabricated and its electrocatalytic behaviour towards the electro-reduction of cortisol in human saliva was investigated. The synthesized nanocomposites were characterized using different analytical approaches. The electrochemical study of the PANI-GO modified electrode was analyzed by
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Unraveling the dielectric and electrical properties of binary BaTiO3/Ba0.98Ca0.01Mg0.01Fe12O19 composites J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-09 Y. Slimani, B. Ünal, A. Baykal, M.A. Almessiere, A. Thakur, K.M. Batoo
In this study, composite materials of barium titanate (BaTiO or BTO) phase embedded with different contents of BaCaMgFeO (BCMFO) hexaferrite phase as (BTO)/(BCMFO) ( = 0.00, 0.02, 0.05, 0.10, and 1.00) composites were prepared. The successful formation of the desired samples was established via X-ray diffraction. Additional peaks showing a chemical reaction between the two phases as a result of the
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Tuning the mechanical characteristics of ZnO nanosheets via C, F, and P doping: A DFT approach J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-09 P. Aghdasi, Sh Yousefi, R. Ansari, M. Bagheri Tagani
This study investigates the impact of doping with carbon (C), fluorine (F), and phosphorus (P) atoms on the structural and mechanical properties of 2 × 2 and 3 × 3 ZnO monolayers using Density Functional Theory (DFT) calculations. Our analysis reveals a notable decrease in both the elastic and bulk moduli of the monolayers upon doping, with the most significant reduction observed in the P-doped structure
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Improving photocatalytic efficiency: Harnessing the importance of Ag@HfO2 core-shell nanostructures J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-09 Adem Kocyigit, Erman Erdogan, Nurtac Canpolat, Sakir Aydogan, Mehmet Yilmaz
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Highly efficient and stable Dion–Jacobson(DJ) 2D-3D perovskite solar cells with 26 % conversion efficiency: A SCAPS-1D study J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-09 Sneha Chaurasia, Pooja Lohia, D.K. Dwivedi, Rahul Pandey, Jaya Madan, Shivangi Yadav, Yashwant K. Singh, Nouf H. Alotaibi, M. Khalid Hossain
This paper includes the theoretical investigation performed on the device having structure FTO/TiO/CHNHPbI/PeDAMAPbI/Spiro- OMeTAD. This work is focused on the effects of ETLs and HTLs on the performance of the device structure. Device simulation and various parameters of the perovskite cell are investigated with the help of SCAPS-1D software. In recent years, perovskite solar cells (PSCs) have passed
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DFT insights into the pressure-induced ultraviolet to visible band gap engineering of TlMgF3 cubic halide perovskites for optoelectronic applications J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-08 Fatema-Tuz -Zahra, Md. Mafidul Islam, Md. Mehidi Hasan, Md. Rasidul Islam, Sohail Ahmad
The current study utilizes first-principle calculation in order to investigate the geometrical, electrical, mechanical, and optical characteristics of TlMgF cubic halide perovskites under the effect of hydrostatic pressure. The interatomic distance is significantly reduced, causing a substantial decrease in the unit cell volume and lattice constant of TlMgF perovskite. The electronic energy band gap
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Improving the device performance of CuO-based self-powered photodetectors by cobalt doping J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-07 Esra Aslan
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Fabrication of CoMo-layered double hydroxide@Co2MoO4 nanosheets for enhancing the performance of asymmetric capacitors J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-05 Yanan Zhao, Shujia Ma, Yalin Lan, Yan Wang, Wenze Li
As a new class of energy storage devices, supercapacitors (SCs) exhibit performance that falls between batteries and traditional capacitors. Ternary transition metal oxide CoMoO materials possess abundant redox active sites, but their conductivity and cycle stability are unsatisfactory when utilized as electrodes for supercapacitors. Here, a nanostructured CoMo-layered double hydroxide (CoMo-LDH)@
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Enhancing solar cell efficiency beyond 27% through the implementation of an efficient charge transport layer utilizing an innovative inorganic perovskite Sr3PI3 J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-05 Avijit Ghosh, Abu Bakkar, Momina, Nimra Asmat, Ferdous Ahmed, Mohammad Fokhrul Islam Buian, Muhammad Sajid, Jothi Ramalingam Rajabathar, Abdulnasser Mahmoud karami, Anup Nandi, Md Aminul Islam
Strontium phosphorus iodide (SrPI) has attracted interest as a possible absorber material because of its unique optical, electronic, and structural properties, which make it appropriate for effective and reasonably priced solar cell applications. With an emphasis on its structural, optical, and electronic characteristics, this paper thoroughly examines the theoretical aspects of SrPI before investigating
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Microstructure and hydrogen storage properties of magnesium–gallium binary alloys J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-04 Bowen Zhang, Zhiqiang Zeng, Jincheng Li, Xiaowei Guo, Chaoqun Xia, Tai Yang
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Microwave-assisted hydrothermal synthesis of NiO/Co3O4 nanosheets decorated on three-dimensional porous graphene for supercapacitors J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-04 Hongchen Li, Wenjia Mi, Feng Zhang, Yu Song, Jun Zhao
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First-principles studies on tuning the geometrical, electronical, and optical traits of 2D α-GeTe/Sb Van der waals heterostructure J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-04 A. Sakthi Balaji, Ramasamy Akash, Rajalakshmi Mohanraj Hariharan, D. John Thiruvadigal
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Examining the effects of sintering temperature on double perovskite La2NiTiO6: Analysis of structural, optical, electrical properties, and leakage current characteristics J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-04-03 Sujan Malik, Abhigyan Dutta
This study explores the influence of varying sintering temperatures on the structural, optical, electrical, and leakage current features of LaNiTiO (LNTO), a double perovskite material synthesized through the citrate auto-ignition method. The X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), and energy dispersive X-ray (EDX) analysis were employed to investigate the structure
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Thermal investigation of Pd interface with molybdenum disulfide J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-29 Dimitris Tsikritzis, Nataliya Tsud, Tomáš Skála, Labrini Sygellou
The thermal stability of molybdenum disulfide (MoS) films, and particularly of the 1T-MoS metallic phase, plays a crucial role in their applicability across diverse technological fields. In this research, we successfully achieved a phase transition of multilayer MoS nanosheets from the semiconducting 2H phase to the metallic 1T phase through Pd substitution of Mo atoms on non-stoichiometric (sulfur-rich)
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Synthesis of an Mg–Fe–Al layered double oxide with a high arsenic anion adsorption capacity and the establishment of an arsenic anion desorption process J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-29 Itsuki Takanashi, Tomohito Kameda, Shogo Kumagai, Yuko Saito, Yasuyuki Nomura, Daiki Kawamura, Toshiaki Yoshioka
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Effects of S substitution on the structural, optoelectronic, and thermomechanical properties of KTaO3 through density functional theory J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-28 H. Akter, M.M. Hossain, M.M. Uddin, S.H. Naqib, M.A. Ali
Driven by a curiosity of how sulfur (S) alters the physical properties of KTaO, we embarked on a computational journey using the WIEN2k code and the insights of density functional theory (DFT). We aim to unravel the influence of S-substitution on the material's structure, electronic behavior, optical responses, mechanical strength, and thermodynamic characteristics of KTaO. Our investigation has unveiled
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Ti3C2Tx/PANI/CoNi as a ternary composite material unveiling excellent microwave absorption performance J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-27 Hongsen Chen, Dan Jin, Tingyou Yu, Yuguo Du, Xiaolong Yang
TiCT MXene material exhibits exceptional dielectric properties and a distinct layered structure, making it a noteworthy microwave absorbing material. However, its microwave absorption performance is limited due to poor impedance matching and a single loss mechanism. To address these issues, this work develops a solvothermal method to introduce the magnetic component CoNi alloy and generate organic
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Tuning the porosity of hard carbons elaborated from sucrose J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-27 L. Raspado, L. Speyer, M. Bolmont, S. Cahen, S. Fontana, C. Hérold
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Boosting optoelectronic performance of (FA)X(MA)1-XPbI3 perovskite solar cells: Via FAI post-treatment engineering J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-27 Raja Azhar Ashraaf khan, Jawad Ali Shah Syed, Sidra Tul Muntaha, Liu Gai-hong, Muhammad Rafiq, Atif Iqbal, Abdul Rehman, Mohammad Ali Shahzad, Muhammad Mateen, Ammar M. Tighezza, Ghulam Abbas Ashraf
Complex composition engineering of mixed-cations perovskite (FAMAPbI) has recently supported rapid progress in perovskite solar cells (PSCs). Nevertheless, it is insufficient to embed and accommodate formamidinium (FA) cation into the MAPbI lattice structure ia existing methods, leaving behind masses of FA or lead halide content and deteriorating photovoltaic performance. Herein, we present facile
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Amine functionalized graphene oxide decorated with ZnO-WO3 nanocomposites for remediation of organic dye from wastewater J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-27 Rowshon Alam, Mohammad Awlad Hossain, Md Elias
Photocatalytic degradation is as an efficient technique to eradicate toxic chemical pollutants from contaminated water sources. However, the selectivity and photocatalytic activity are the challenging targets to explore the new photocatalysts. Therefore, our research goal is to develop a suitable photocatalyst to satisfy the recent photocatalytic degradation demand. In this work, amine functionalized
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Design, fabrication, and analysis of Bi2O3/MnO2 hybrid nanomaterials for advanced photocatalytic applications J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-27 Aqsa Tehseen, Maira Liaqat, Tahir Iqbal, Iqra Maryam, Sumera Afsheen, Muhammad Shehzad Sultan, Asad Syed, Abdallah M. Elgorban, Ling Shing Wong
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The influence of the mass transport regime on laser chemical vapor deposited carbon fibers J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-27 Charles A. Cook, Gregory B. Thompson
Laser Chemical Vapor Deposition (LCVD) is a process through which fibers are additively deposited by the dissociation and deposition of a precursor gas into the solid phase under a translating laser focal point. In the hyperbaric pressure conditions, LCVD has two identified reaction regimes. The first being limited by surface reaction kinetics (SRK) and the second being limited by mass transport (MT)
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Combined DFT and MD simulation approach for the investigation of intrinsic material properties of T-phase Rb2Se monolayer J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-26 G. Sneha, R.D. Eithiraj
Two-dimensional monolayers are a prime class of materials due to their extensive spectrum of applications. In the present study, the material characteristics of the 1T-RbSe monolayer are investigated and analysed by employing the first-principles DFT calculations. The computations of structural, electronic, bonding nature, dynamical, optical, thermoelectric, and elastic properties of the theoretically
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Defect induced crystal lattice disorder and its effect on the electron-phonon coupling in Fe doped ZnO thin films J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-26 Sanjaya Brahma, Chiung-Yuan Lo, Ssu-Chi Chen, Heng-Chi Chu, Cheng Han Hsu, Jow-Lay Huang
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Downsizing and coating effects on the electrochemical performance of Mn-doped iron fluorophosphate as cathode material for sodium-ion batteries J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-24 Zineb El Kacemi, Lahcen Fkhar, Khadija El Maalam, Hasna Aziam, Hicham Ben Youcef, Ismael Saadoune, Abdelfattah Mahmoud, Frederic Boschini, Omar Mounkachi, Mohamed Balli
Sodium Mn-doped iron fluorophosphate NaFeMnPOF is a potential positive electrode material for lithium-ion and sodium-ion batteries. This study outlines the synthesis of NaFeMnPOF powder through a simplified and more accessible production method. The X-rays diffraction (XRD) technique showed a pure phase with monoclinic symmetry (S.G. P2/n). The resulting uncoated material (labeled as NFeMPF) was ball-milled
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Fluorinated boron nitride nanosheet as a high-performance electrode material for ion batteries via first-principles calculations J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-22 Xiang Li, Fengsheng Sun, Han Yan, Yun Wang, Yu Liang, Fang Wu
Developing promising two-dimensional (2D) electrode for ion battery with excellent performances has attracted extensive attention in recent years. Hexagonal boron nitride nanosheet (BNNS) is called “white graphene” due to it has an analogous structure to graphene. BNNS is semiconductor with a relatively large band gap, while it turns into a ferromagnetic half-metal via unilateral fluorination. In this
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Exploring the influence of KOH electrolyte concentration on the electrochemical properties of Co3O4-GO nanocomposite J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-22 S. Kalpana, V.S. Bhat, G. Hegde, P.N. Anantharamaiah
In this study, we investigate the electrochemical performance of CoO-GO nanocomposite, synthesized via a hydrothermal method, as a function of electrolyte concentration. XRD, Raman, SEM, TEM, XPS, and BET techniques have been employed to examine the structural, microstructural, chemical states, and specific surface area characteristics of the composite material. According to SEM micrographs, the aggregated
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Delafossite NaYTe2 as a transparent conductive material with bipolar conductivity: A first-principles prediction J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-22 Xiaotian Zhang, Changqing Lin, Xinyi Guo, Yang Xue, Xianqing Liang, Wenzheng Zhou, Clas Persson, Dan Huang
Doping asymmetry is a long-standing issue for the progress of wide-bandgap semiconductors, including also several transparent conductors. However, a few compounds exhibit bipolar conductivity, implying a desired band gap in combination with proper energy positions of the band edges according to the empirical doping limit rule. The present first-principles study of delafossite NaYTe reveals that the
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Novel hierarchical nanocomposites of g-C3N4/MXene-Sm2O3 for enhanced cefixime degradation under visible light J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-21 K.S. Pushpa Valli, S. Mary Jelastin Kala, V. Selvam, C. Anitha, B. Malathi, K.S. Prakash, S. Karutha Pandian
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Ferroelectric control of ferromagnetism in CrTeI/In2Se3 heterostructure: A first-principles study J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-21 Yi-Fan Wu, Ju-Jian Liao, Yao-Zhuang Nie, Xi-Guang Wang, Qing-Lin Xia, Rui Xiong, Guang-Hua Guo
Ferromagnetic/ferroelectric heterostructures provide an effective avenue for designing new functional materials with novel properties by combining the advantages of different materials. In this context, we investigate systematically the structure, electronic properties, and ferromagnetism of CrTeI/InSe heterostructures using the first-principles calculations. Through the incorporation of the ferroelectric
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Raman spectroscopic insights into the transition to the post-post-perovskite phase in NaZnF3 J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-21 Sharad Babu Pillai, Anna Dziarnowska, Zoran Mazej, Dominik Kurzydłowski
The phase transition sequence of perovskite materials is an important subject in numerous fields ranging from geophysics to material science. The fluoride NaZnF, adopting the distorted perovskite (Pv) structure (GdFeO-type), is a model system for studying such transitions. Up to date compression experiments on this compound, limited to pressures of 40 GPa, have identified a perovskite to post-perovskite
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High-performance Fe–6.5wt.%Si/CaCO3 soft magnetic composites prepared via the thermal decomposition of calcium acetate J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-20 Hao He, Yang Liu, Zhenghao Cui, Zhenyi Huang, Zhaoyang Wu, Qingyu Hou
Recent studies on inorganic salt compounds are predominantly directed towards their utilisation as reinforcements for resins. However, the use of salt compounds besides phosphates as insulating layers has not been widely explored. Therefore, this study focuses on using salt compounds as insulating layers for soft magnetic composites (SMCs), revealing their numerous potential advantages. Fe–6.5 wt%Si/(CHCOO)Ca
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Effect of doping on domain suppression in the presence of hot electrons in semiconducting achiral carbon nanotubes J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-20 M. Amekpewu, S.Y. Mensah, R. Musah, S.S. Abukari, K.A. Dompreh, D. Sekyi-Arthur, N.G. Mensah, W. Ebikor
Effect of doping semiconducting achiral carbon nanotubes on domain suppression prerequisite for potential generation of terahertz radiations in the presence of hot electrons has been theoretically considered. This was done by solving the semiclassical Boltzmann's transport equation in the presence of hot electrons source to derive the current density as a function of constant electric field and chemical
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Ceria-supported Ni catalyst with high catalytic activity, selectivity and stability for CO2 conversion to CH4 by hydrogenation reaction investigated by X-ray absorption spectroscopy J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-20 Kasama Kenyotha, Pinit Kidkhunthod, Yingyot Poo-arporn, Kingkaew Chayakul Chanapattharapol
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Electronic structure of rare-earth erbium-doped platinum diselenide: A density functional theory study J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-20 Hossein Maleki-Ghaleh, Ehsan Moradpur-Tari, Mohammad Shakiba, Jan Paczesny, Paul K. Hurley, M. Hossein Siadati, Lida Ansari, Farzan Gity
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Performance optimization study of lead-free CsSnGeI3 based perovskite solar cell heterostructure with different inorganic electron transport layers: A numerical simulation approach J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-20 Neha Kumari, Rahutosh Ranjan, Nitin Srivastava, Rajanish Nath Tiwari, Arvind Kumar Sharma, Neelabh Srivastava
Perovskite solar cells (PSCs) are considered to be one of the most prominent candidates for its commercialization. The meteoric properties of the PSC have always astounded the researchers. Thus, in this perspective, the germanium-based PSCs are able to increase a sense of curiosity among photovoltaic (PV) researchers due to its superior stability and efficiency. In the present work, different combinations
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Cage-C22 and Cage-C28: Two novel superhard orthorhombic carbon allotropes J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-19 Saeed Ghorbanali, Esmaeil Zaminpayma
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First-principles study on the electronic properties and feasibility of photocatalytic water splitting on Z-scheme GaN/MoS2 heterostructure J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-19 Yuzhi Yi, Rui Zhou, Fangfang Zhuang, Xiaojun Ye, Hongbo Li, Guoqiang Hao, Rui Zhang
In recent years, van der Waals heterostructures have played a significant role in fields such as photocatalysis, quantum devices, sensors, etc., due to their excellent performance exhibited through synergistic interactions between multiple components and the highly customizable design. Two-dimensional transition metal dichalcogenides, with their highly tunable band structures and excellent electrochemical
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Significant effects of magnetic electrodes on rhenium phthalocyanine molecules J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-18 Zhi-Yu Hou, Jing-Xin Yu, Xiu-Ying Liu, Xiao-Dong Li
The investigation focused on examining the spin polarization and thermal spin polarization transport characteristics of dual rhenium phthalocyanine (Re2PC2) molecular junctions. This analysis was conducted using first-principles density-functional theory and the non-equilibrium Green's function approach. Calculations were performed on molecular junctions in two configurations: one at a non-magnetic
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Effect of strain on the electronic structure and optical spectra of two-dimensional monolayer GaN J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-18 A. Gueddim, N. Bouarissa, H. Ziani
The effect of compressive strain and tensile strain on the band structure and optical spectra of two-dimensional monolayer GaN has been investigated. Computations were performed within density functional-theory. The results show that tensile two-dimensional monolayer-GaN undergoes an indirect-to-direct transition, which makes the material suitable for light-emitting and laser diodes. The material of
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Effect of impurity phase and high-pressure synthesis on the superconducting properties of CaKFe4As4 J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-17 Manasa Manasa, Mohammad Azam, Tatiana Zajarniuk, Ryszard Diduszko, Tomasz Cetner, Andrzej Morawski, Andrzej Wiśniewski, Shiv J. Singh
FeAs ( = Ca, = K; 1144) having a transition temperature of 35 K is a stoichiometric family of iron-based superconductors (FBS). Here, we present a detailed study of a high-pressure synthesis of CaKFeAs bulks to investigate the impact of these conditions on the superconducting properties of the 1144 family. Additionally, these samples are also prepared by conventional synthesis method at ambient pressure
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Microstructure and thermoelectric properties of as-cast Ag2Te/AgBiTe2 and Ag2Te/Bi2Te3 two-phase alloys J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-13 Ayansa Tolesa Serbesa, Varinder Pal, Surafel Shiferaw Legese, Shriparna Mukherjee, Swagat Das, Bhupendra Kumar, Chalchisa Getachew Adamo, P.R. Sreeram, Manas Paliwal, Emmanuel Femi Olu, Chandra Sekhar Tiwary, Kamanio Chattopadhyay
The microstructure and thermoelectric properties of AgTe/AgBiTe/BiTe eutectic alloys in the Ag-Bi-Te system were investigated in the present study. A self-consistent, thermodynamically optimized database of the Ag-Bi-Te system was developed to explain the microstructural features in the investigated alloys. Samples namely B0 (BiTe – 0 at.% Ag), B1 (BiTe – 5 at.% Ag), B2 (BiTe – 18.35 at.% Ag), B3 (BiTe
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3D self-organization of spin crossover multi-layers emerging from the alliance of elastic anisotropy and lattice frustration J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-13 Nour El Islam Belmouri, Nicolas di Scala, Kamel Boukheddaden
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GdO@C composite catalyst for enhanced hydrogen storage performance of Mg–La–Ni alloy J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-12 Jinming Liu, Hui Yong, Yang Zhao, Shuai Wang, Yiwan Chen, Baosheng Liu, Yanghuan Zhang, Jifan Hu
GdO@C composite catalyst synthesis was achieved through a novel chemical blowing carbonization method. Nano-sized GdO uniformly distributed throughout a high-surface-area, defect-laden carbon matrix translates to catalytic performance. To elucidate the influence of GdO@C doping on hydrogen storage, MgLaNi-GdO@C alloys were prepared by ball milling, and the hydrogen storage performance was evaluated
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Investigation of the performance and properties of ZnO/GO double-layer supercapacitor J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-11 Handan Büyükkürkçü, Ali Durmuş, Hakan Çolak, Rifat Kurban, Ertuğrul Şahmetlioğlu, Ercan Karaköse
Composite electrode material was formed by mixing reduced graphene oxide (rGO) and zinc oxide (ZnO) compound, using the Hummers and green synthesis methods, respectively. Of rGO powder, 10 g was mixed with 10%, 20% and 30% ZnO, and composite electrodes were obtained by using 10% binder. The energy storage performance and structural characteristics of the supercapacitor were evaluated by analyzing the
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Three dimensional porous magnesium aluminum hydrotalcite material doped with TiO2 and Al2O3 for fluoride removal J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-11 Ruicong Wang, Wencai Peng, Danqi Wang, Jichang Liu
At present, the increasingly serious fluorine pollution in water is an enormous threat to human health, therefore, a three-dimensional porous magnesium aluminum hydrotalcite material doped with TiO and AlO that can be used as defluorination material was synthesized by a green hydrothermal method and a series of comprehensive fluoride adsorption experiments were conducted in this study. The adsorption
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The concentration-dependent effect of NaOH on graphene oxide: Revisited as a reducing agent J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-11 Aruna Unnikrishnan, Libu K. Alexander
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A systematic first-principles investigation of the structural, electronic, optical, thermodynamic and transport properties of lead-free pyrochlore oxides Q2Sb2O7 (Q= Be, Ca, Sr) for low-Cost energy applications J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-11 Zeesham Abbas, Kisa Fatima, Shafaat Hussain Mirza, Hafiz Hamid Raza, Shoyebmohamad F. Shaikh, Amna Parveen
A systematic study has been performed on structural, optical and thermophysical properties of newly designed pyrochlore oxides QSbO (Q = Be, Ca, Sr) employing FP-LAPW based first-principles calculations. The GGA approach was used to treat exchange and correlation potentials. The investigated E-V plots reveals that SrSbO is the most stable structure compared to BeSbO/CaSbO. A direct energy bandgap of
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Construction of ternary Ni2P/ZIF-8/CdS composite for efficient photocatalytic hydrogen production and pollutant degradation: Accelerating separation of photogenerated carriers J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-11 Xinxin Gui, Yuting Zhou, Deng Pan, Han Li, Yanan Wang, Qian Liang, Man Zhou, Zhongyu Li
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Enhanced recoverable energy storage density and breakdown strength in cation-site modified K0·5Bi0·5TiO3-based ergodic relaxor ferroelectric J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-07 Krishnarjun Banerjee, Ranjan Kumar Sahu, Saket Asthana