Journal of Physics and Chemistry of Solids最新文献

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Numerical optimization of cesium tin-germanium triiodide/antimony selenide perovskite solar cell with fullerene nanolayer 带有富勒烯纳米层的铯锡锗三碘化物/硒化锑过氧化物太阳能电池的数值优化
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-10-01 DOI: 10.1016/j.jpcs.2024.112370
Masood Mehrabian , Pourya Norouzzadeh , Omid Akhavan
{"title":"Numerical optimization of cesium tin-germanium triiodide/antimony selenide perovskite solar cell with fullerene nanolayer","authors":"Masood Mehrabian ,&nbsp;Pourya Norouzzadeh ,&nbsp;Omid Akhavan","doi":"10.1016/j.jpcs.2024.112370","DOIUrl":"10.1016/j.jpcs.2024.112370","url":null,"abstract":"<div><div>SCAPS-1D platform was used to simulate a solar cell with FTO/CdS/Sb<sub>2</sub>Se<sub>3</sub>/CuInSe<sub>2</sub>/Au structure which was recently fabricated by Liu et al. (2022) [1] [<em>Journal of Energy Chemistry</em> <strong>68</strong> 521–528 (2022)] and a very similar result was obtained. Reported parameters were Fill Factor (FF) = 53.60 %, short circuit current density (J<sub>SC</sub>) = 26.18 mA/cm<sup>2</sup>, open circuit voltage (V<sub>OC</sub>) = 0.37 V, and power conversion efficiency (PCE) = 5.19 %, while simulated parameters were FF of 54.68 %, J<sub>SC</sub> of 27.54 mA/cm<sup>2</sup>, V<sub>OC</sub> of 0.36 V, and PCE = 5.55 %. The advancements have been evaluated by analyzing FTO/CdS/Sb<sub>2</sub>Se<sub>3</sub>/CuInSe<sub>2</sub>/Au and FTO/C<sub>60</sub>/Sb<sub>2</sub>Se<sub>3</sub>/CuInSe<sub>2</sub>/Au configurations, serving as the reference cells. To improve the cell performance, the CdS layer was replaced with another layer (C<sub>60</sub>) which shows excellent electron transport properties. Replacing the CdS layer with C<sub>60</sub> led to an increase in the power conversion efficiency by 65 % (from 5.55 % up to 9.20 %). In photovoltaic systems, the PCE constitutes a pivotal parameter that can be enhanced through the absorption of a broad spectrum of incident photons. Consequently, the implementation of two absorber layers within a solar cell, each characterized by a graded band gap energy, enables the capture of solar photons over a more extensive spectral range. Therefore, a perovskite containing a band gap of 1.5 eV, lead-free, and Sn-based was used as the second absorber layer in the device. Therefore, a solar cell with FTO/C<sub>60</sub>/CsSn<sub>0.5</sub>Ge<sub>0.5</sub>I<sub>3</sub>/Sb<sub>2</sub>Se<sub>3</sub>/CuInSe<sub>2</sub>/Au structure was simulated, and significant results were achieved. Results showed that inserting the CsSn<sub>0.5</sub>Ge<sub>0.5</sub>I<sub>3</sub> layer led to an increase in PCE up to 11.42 %.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112370"},"PeriodicalIF":4.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Broadband Dielectric Spectroscopy: Unraveling Na+diffusion and mixed conduction in Na₂O-modified zinc phosphate glasses for electrode material applications 宽带介电光谱学:揭示 Na₂O 改性磷酸锌玻璃中 Na+ 扩散和混合传导在电极材料中的应用
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-10-01 DOI: 10.1016/j.jpcs.2024.112367
Jyoti Ahlawat, Suman Pawaria, Rinki Dahiya, Anil Ohlan, Sajjan Dahiya, Rajesh Punia, A.S. Maan
{"title":"Broadband Dielectric Spectroscopy: Unraveling Na+diffusion and mixed conduction in Na₂O-modified zinc phosphate glasses for electrode material applications","authors":"Jyoti Ahlawat,&nbsp;Suman Pawaria,&nbsp;Rinki Dahiya,&nbsp;Anil Ohlan,&nbsp;Sajjan Dahiya,&nbsp;Rajesh Punia,&nbsp;A.S. Maan","doi":"10.1016/j.jpcs.2024.112367","DOIUrl":"10.1016/j.jpcs.2024.112367","url":null,"abstract":"<div><div>The fundamental understanding of electric charge (ion + polarons/electrons) transport and relaxation mechanism is essential for applications in solid state ionics. In present work, to study Na<sup>+</sup> transport, the electrical conductivity of zinc phosphate glasses modified with Na<sub>2</sub>O has been investigated in temperature range 313K and 473K and frequency range of 100 mHz to 1 MHz. The experimental data of Nyquist plots is fitted with appropriate equivalent circuits at different temperatures which reveals presence of mixed conduction (polaronic + ionic) and Na<sup>+</sup> diffusion (at 50 mol% Na<sub>2</sub>O) in studied glass samples. The values of frequency exponent (s) obtained from the fitting of experimental data of the real part of electrical conductivity with Almond–West equation (WAE) have been used to determine the conduction mechanism. The electric transport in studied glasses occurred via correlated barrier hopping and non-overlapping small polaron tunnelling conduction models depending on the glass composition and temperature range of investigation. Electric Modulus studies further supports the assertion of composition and temperature dependent conduction mechanisms. The activation energies determined from conductivity, electric modulus, and impedance measurements are found to be consistent, indicating a good correlation in the study.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112367"},"PeriodicalIF":4.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427034","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Exploring the physical, magnetic, opto-spintronics and thermoelectric properties of Fe2ZrAs Heusler Alloy through DFT study 通过 DFT 研究探索 Fe2ZrAs Heusler 合金的物理、磁性、光自旋电子学和热电特性
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-10-01 DOI: 10.1016/j.jpcs.2024.112368
Nazia Iram , Ramesh Sharma , Javed Ahmed , Rafa Almeer , Abhinav Kumar , Zeesham Abbas
{"title":"Exploring the physical, magnetic, opto-spintronics and thermoelectric properties of Fe2ZrAs Heusler Alloy through DFT study","authors":"Nazia Iram ,&nbsp;Ramesh Sharma ,&nbsp;Javed Ahmed ,&nbsp;Rafa Almeer ,&nbsp;Abhinav Kumar ,&nbsp;Zeesham Abbas","doi":"10.1016/j.jpcs.2024.112368","DOIUrl":"10.1016/j.jpcs.2024.112368","url":null,"abstract":"<div><div>In this work, we investigated the structural, thermoelectric, optical, and magnetic properties of the Fe<sub>2</sub>ZrAs Heusler alloy using ab initio calculations based on density functional theory, the full-potential linearised augmented plane wave (FP-LAPW) method, and semi-classical Boltzmann transport theory. The calculated total spin moment is found to be approximately 1.0 μB at the equilibrium lattice constant, which remarkably agrees with the Slater-Pauling rule. In the spin-down channel, the Fe<sub>2</sub>ZrAs compound exhibits direct semiconductor behaviour, and at the Γ -Γ symmetry point, a direct band gap of roughly 0.477 eV has been observed. A halfmetallic bandgap of 0.379 (eV) has also been calculated. Thermoelectric characteristics between 100 and 1200 K were computed. The maximum value of Seebeck coefficient S is 950 μV/k μV K<sup>−1</sup> at 300 K. In a similar vein, S slightly decreases to 250 μV K<sup>−1</sup> at 1200 K. The n-type doped compound has a higher thermal conductivity than the p-type doped compound. Thermal conductivity increased in direct proportion to chemical potential. Optical calculations demonstrated an imaginary dielectric function threshold for the spin-down channel. Due to the free-electron effects, spin-dependent optical calculations revealed that the intraband contributions only had an impact on the spin-up optical spectra. Overall, the findings supported the idea that the intraband contribution played a primary role in the optical spectra of low-energy visible and infrared light.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112368"},"PeriodicalIF":4.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427025","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
NiO nanolayer electrodeposited with Cobalt and Phosphide as a novel supercapacitor with high areal capacitance 电沉积有钴和磷化物的 NiO 纳米层作为具有高电容值的新型超级电容器
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-10-01 DOI: 10.1016/j.jpcs.2024.112365
Ioannis A. Poimenidis , Panagiotis A. Loukakos , Michalis Konsolakis
{"title":"NiO nanolayer electrodeposited with Cobalt and Phosphide as a novel supercapacitor with high areal capacitance","authors":"Ioannis A. Poimenidis ,&nbsp;Panagiotis A. Loukakos ,&nbsp;Michalis Konsolakis","doi":"10.1016/j.jpcs.2024.112365","DOIUrl":"10.1016/j.jpcs.2024.112365","url":null,"abstract":"<div><div>In the present work, a novel supercapacitor electrode is fabricated via a two-step synthesis procedure. A NiO nanolayer was initially fabricated on a nickel foam electrode using hydrothermal synthesis to obtain a substrate with a high electrocatalytic area and good adhesive properties. Subsequently, the NiO-decorated nickel foam (NF) was employed as a substrate for the electrodeposition of cobalt and phosphorous. Morphological, structural, and surface characterization, along with various electrochemical tests, were conducted to gain insight into structure-property relationships. The as-prepared electrode (CoP@NF) exhibited excellent electrochemical behavior with an ultra-high areal capacitance of 3340 mF cm<sup>−2</sup> at 5 mA cm<sup>−2</sup> and high capacitance values even at high current densities. The exceptional electrochemical behavior can be attributed to the morphological and electronic modifications induced by aliovalent doping and the synergetic effect between the different electrode counterparts.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112365"},"PeriodicalIF":4.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427033","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Tailoring Li-ion transport in hybrid biopolymer electrolyte from Maydis stigma for supercapattery applications 定制梅蒂斯柱头混合生物聚合物电解质中的锂离子传输,用于超级电池应用
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-09-30 DOI: 10.1016/j.jpcs.2024.112357
M. Johnsi , S. Dhivya , V J Asha Shalini , N. Balasubramanian , T. Santhoshini Priya
{"title":"Tailoring Li-ion transport in hybrid biopolymer electrolyte from Maydis stigma for supercapattery applications","authors":"M. Johnsi ,&nbsp;S. Dhivya ,&nbsp;V J Asha Shalini ,&nbsp;N. Balasubramanian ,&nbsp;T. Santhoshini Priya","doi":"10.1016/j.jpcs.2024.112357","DOIUrl":"10.1016/j.jpcs.2024.112357","url":null,"abstract":"<div><div>Corn Silk Biopolymer (CSBP), a potent biomaterial shed light on offering a sustainable solution to agrowaste and achieve waste valorization. Hybrid Biopolymer Electrolyte (HBPE) was synthesized using corn silk extract by simple solution casting strategy. Freshly synthesized [30wt % CSBP+70 wt % PVDF-Co-HFP] system exemplifies conductivity of 2.35 <strong>×</strong> 10<sup>−8</sup> Scm<sup>−1</sup> and while loading 3.2 v/v % LiClO<sub>4</sub> salt, the conductivity increased to 4.05 <strong>×</strong> 10<sup>−4</sup> Scm<sup>−1</sup> at 25 °C. Structural studies indicate complex formation between the Li<sup>+</sup> and polar groups within polymer-salt system. From FTIR studies, prominent peaks noticed at 1651 and 1628 cm<sup>−1</sup> are due to the interaction of –C=O group with Li<sup>+</sup> and 625 cm<sup>−1</sup> for unbound ClO<sub>4</sub><sup>−</sup>.Our best conducting system reveal Li<sup>+</sup> ions (t<sub>ion</sub> = 0.98) are the major charge carriers. Electrochemical behaviour from CV demonstrates a good reversibility with a specific capacity (Q<sub>s</sub> = 25.6 Cg<sup>-1</sup>) and specific capacitance (C<sub>sp</sub> = 10.67 Fg<sup>-1</sup>) at a scan rate of 1 mV s<sup>−1</sup>. Also, the relation between the peak current with different scan rates for CPL 2 system is estimated from the slope as b = 0.7 suggesting the extraordinary behavior of a hybrid battery and super capacitor offering a unique platform for the sustainable energy storage technology.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112357"},"PeriodicalIF":4.3,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427036","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The mechanism of hydrogen generation from H2O splitting of Ben (n = 14–17) clusters based on density functional theory 基于密度泛函理论的 Ben(n = 14-17)团簇 H2O 裂解产生氢的机理
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-09-28 DOI: 10.1016/j.jpcs.2024.112358
Jing Jiang , Shunping Shi , Qianpeng Wang , Kai Diao , Chunyu Yao , Zhanjiang Duan , Deliang Chen
{"title":"The mechanism of hydrogen generation from H2O splitting of Ben (n = 14–17) clusters based on density functional theory","authors":"Jing Jiang ,&nbsp;Shunping Shi ,&nbsp;Qianpeng Wang ,&nbsp;Kai Diao ,&nbsp;Chunyu Yao ,&nbsp;Zhanjiang Duan ,&nbsp;Deliang Chen","doi":"10.1016/j.jpcs.2024.112358","DOIUrl":"10.1016/j.jpcs.2024.112358","url":null,"abstract":"<div><div>The conventional method of producing hydrogen does not promote sustainable development and gravely damages the environment. Nevertheless, this paper studies investigate the connection between the magic numbers (4, 10, 17) and the reactions of Be<sub>n</sub> (n = 14–17) clusters splitting H<sub>2</sub>O to produce H<sub>2</sub> as well as the reaction mechanism, solving the environmental pollution problem. This experiment reveals the mechanism of hydrogen generation from H<sub>2</sub>O splitting of Be<sub>n</sub> (n = 14–17) clusters using the PBE0 functional and the def2-TZVP basis, which is based on density functional theory. We have plotted the energy gap diagrams, interaction region indicator diagrams, and density of state diagrams of Be<sub>n</sub> (n = 14–17) clusters in order to explore the intermolecular interactions and energy changes that occur during the adsorption and desorption of water molecule and clusters. The findings demonstrate that the reactions of Be<sub>n</sub> (n = 14–17) clusters splitting H<sub>2</sub>O to produce H<sub>2</sub> is releasing energy. The Be<sub>n</sub> (n = 14–17) clusters have the best hydrogen evolution efficiency when the number of atoms is near the magic number.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112358"},"PeriodicalIF":4.3,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427030","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Enhancement of kesterite solar cells using a carbon nanotube as a back surface field layer 使用碳纳米管作为背表面场层增强钾长石太阳能电池的性能
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-09-27 DOI: 10.1016/j.jpcs.2024.112361
Lhoussayne Et-taya , Abdelmajid El Khalfi , Kaoutar Ridani , Abderrahman El Boukili , Najim Mansour , Lahoucine Elmaimouni , Abdellah Benami
{"title":"Enhancement of kesterite solar cells using a carbon nanotube as a back surface field layer","authors":"Lhoussayne Et-taya ,&nbsp;Abdelmajid El Khalfi ,&nbsp;Kaoutar Ridani ,&nbsp;Abderrahman El Boukili ,&nbsp;Najim Mansour ,&nbsp;Lahoucine Elmaimouni ,&nbsp;Abdellah Benami","doi":"10.1016/j.jpcs.2024.112361","DOIUrl":"10.1016/j.jpcs.2024.112361","url":null,"abstract":"<div><div>We investigated and optimized a new design structure for CZTSSe thin film solar cells, incorporating a single-walled carbon nanotube (SWCNT) as the back surface field layer. This technique enhances efficiency by minimizing carrier recombination at the device's back surface and enhancing the collection of photo-generated carriers.</div><div>In this study, the Solar Cell Capacitance Simulator - One Dimension (SCAPS-1D) simulator was used to investigate the enhancement of the performance of CZTSSe-based solar cells by incorporating a carbon nanotube back surface field (BSF) layer in the basic AZnO/i-ZnO/n-CdS/CZTSSe/Mo structure device. The cell performance simulations were studied by examining the different optoelectronic properties, such as the thickness of the absorber and the BSF layer, and the bulk and interface defect densities. The results demonstrate that carefully optimizing these parameters can significantly enhance photovoltaic performance. Specifically, the output parameters showed marked improvements: an open circuit voltage (V<sub>OC</sub>) of 0.81632 V, a short circuit current density (J<sub>SC</sub>) of 46.87 mA/cm<sup>2</sup>, a fill factor (FF) of 76.38 %, and an efficiency (PCE) of 29.20 % when SWCNT was used as the BSF layer. This novel application of SWCNTs significantly reduces recombination losses, leading to improved carrier collection and enhanced efficiency in solar cells. The simulation results further demonstrate that using SWCNT material as a BSF layer could enable the fabrication of inexpensive and highly efficient CZTSSe-based thin-film solar cells.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112361"},"PeriodicalIF":4.3,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Study of half-metallic ferromagnetism and transport properties of Cs2XI6 (X = transition metals) for spintronic and energy harvesting applications 面向自旋电子和能量收集应用的 Cs2XI6(X = 过渡金属)半金属铁磁性和传输特性研究
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-09-27 DOI: 10.1016/j.jpcs.2024.112363
Ayman S. Alofi , Ahmad Ayyaz , Noura Dawas Alkhaldi , N. Sfina , Abeer Mera , Hamid Ullah , Q. Mahmood
{"title":"Study of half-metallic ferromagnetism and transport properties of Cs2XI6 (X = transition metals) for spintronic and energy harvesting applications","authors":"Ayman S. Alofi ,&nbsp;Ahmad Ayyaz ,&nbsp;Noura Dawas Alkhaldi ,&nbsp;N. Sfina ,&nbsp;Abeer Mera ,&nbsp;Hamid Ullah ,&nbsp;Q. Mahmood","doi":"10.1016/j.jpcs.2024.112363","DOIUrl":"10.1016/j.jpcs.2024.112363","url":null,"abstract":"<div><div>The double perovskites (DPs) are an emerging applicant for spintronic devices. In the present paper, the ferromagnetism, Curie temperature, and transport characteristics of Cs<sub>2</sub>XI<sub>6</sub> (X = Ta, W, Re, Os) are controlled by the 5d-electrons of transition metal ions. The optimization curves indicate the stability of ferromagnetic states because the energy released in ferromagnetic states is greater than in antiferromagnetic states. The formation energy and phonons dispersion calculations confirmed thermodynamic and dynamic stabilities, while the Goldsmith tolerance factor ensured structural stability. The Heisenberg model and polarization density findings ensure ferromagnetism at high temperatures and 100 % spin polarization. Furthermore, the analysis of the band structures and density of states shows that half-metallic ferromagnetism has a major contribution from 5d-X and 5p-I states. The hybridization, double exchange model, exchange constants, and crystal field energies are also reported for the comprehensive study of the origin of ferromagnetism. Finally, the Seebeck coefficients, electrical and thermal conductivities, and thermoelectric power are illustrated comprehensively. The significant values of the figure of merit make these materials potential candidates for energy harvesting applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112363"},"PeriodicalIF":4.3,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142358154","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effects of transition elements additions on interfacial properties of Al (111)/B4C (0001) interface based on first-principles study 基于第一原理研究的过渡元素添加对 Al (111)/B4C (0001) 界面特性的影响
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-09-27 DOI: 10.1016/j.jpcs.2024.112360
Yuchi Dai , Jia Liu , Yan Shi
{"title":"Effects of transition elements additions on interfacial properties of Al (111)/B4C (0001) interface based on first-principles study","authors":"Yuchi Dai ,&nbsp;Jia Liu ,&nbsp;Yan Shi","doi":"10.1016/j.jpcs.2024.112360","DOIUrl":"10.1016/j.jpcs.2024.112360","url":null,"abstract":"<div><div>In this study, the structural stability and adhesion performance of the Al (111)/B<sub>4</sub>C (0001) interface are explored by performing first-principles calculations, as well as the effects of the additions of the transition elements Sc, Zr, and V on the interfacial adhesion work and electron structures are further investigated. The results of interfacial structure calculations demonstrate that the B-terminated interface with FCC site stacking modality is the optimal configuration of the Al (111)/B<sub>4</sub>C (0001) interface. The results of adhesion work and electronic properties indicate that the d orbitals of Sc, Zr, and V elements are hybridized with the p orbital of B to form Sc–B, Zr–B, and V–B bonds, respectively, at the interface, which are more covalent than the Al–B bond. In particular, the hybridization between the d orbital of the V element and the p-orbital of B is more intense. Therefore, the best improvement of the interfacial wettability is obtained by the V element, in which the interfacial adhesion work is enhanced by 41.18 % compared to the undoped interface. A theoretical guide to enhance the wettability and interfacial properties of the Al/B<sub>4</sub>C system by adding transition elements can be provided by our calculations.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112360"},"PeriodicalIF":4.3,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142358159","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Facile prepared high purity Cerium vanadate for simultaneous electrochemical detection of p-nitrophenol and 2,4,6-trichlorophenol 轻松制备高纯度钒酸铈,用于同时电化学检测对硝基苯酚和 2,4,6- 三氯苯酚
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-09-26 DOI: 10.1016/j.jpcs.2024.112355
Roman Morozov , Viacheslav Avdin , Gleb Lychkin , Daniil Uchaev , Iskander Vakhitov , Dalibor Stanković
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