Journal of Physics and Chemistry of Solids最新文献

筛选
英文 中文
Study on structure and electrical properties of BNBT-La2/3ZrO3 ceramic BNBT-La2/3ZrO3 陶瓷的结构和电气性能研究
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-25 DOI: 10.1016/j.jpcs.2024.112483
Jinhong He , Yunxin Wei , Qin Feng , Jiejie Qin , Yuan Tian , Yanpei Tang , Zhenyong Cen , Changlai Yuan , Nengneng Luo
{"title":"Study on structure and electrical properties of BNBT-La2/3ZrO3 ceramic","authors":"Jinhong He ,&nbsp;Yunxin Wei ,&nbsp;Qin Feng ,&nbsp;Jiejie Qin ,&nbsp;Yuan Tian ,&nbsp;Yanpei Tang ,&nbsp;Zhenyong Cen ,&nbsp;Changlai Yuan ,&nbsp;Nengneng Luo","doi":"10.1016/j.jpcs.2024.112483","DOIUrl":"10.1016/j.jpcs.2024.112483","url":null,"abstract":"<div><div>BNT-based energy storage dielectric material is a new type of multifunctional material with environmental friendliness, high energy storage density, and excellent temperature stability. It is a research hotspot where different components are introduced into BNT-based ceramics to obtain ceramic materials with high energy storage density. In this study, 0.94Bi<sub>0.5</sub>Na<sub>0.5</sub>TiO<sub>3</sub>-0.06BaTiO<sub>3</sub> (BNBT) was selected as the substrate and doped with La<sub>2/3</sub>ZrO<sub>3</sub> (LZ). Through the modification of La<sup>3+</sup>/Zr<sup>4+</sup> at A/B sites, wider optical bandgap and finer grains with exceptionally large electrical breakdown strength and relatively strong relaxation behaviors in the appropriate range were obtained. Ultimately, an ultra-high energy storage density of 6.48 J/cm<sup>3</sup> was attained at 480 kV/cm with a La<sub>2/3</sub>ZrO<sub>3</sub> concentration of 0.07 mol%. In addition, the BNBT-LZ ceramics exhibited a good frequency-stabilized dynamic range (<em>W</em><sub>rec</sub> = 3.29 ± 6.7 % J/cm³, 10–200 Hz) and temperature stability (<em>W</em><sub>rec</sub> = 3.63 ± 9.9 % J/cm³, 20–160 °C), together with excellent charge-discharge performance(<em>t</em><sub>0.9</sub> = 3.36 μs). All these characteristics demonstrate that the modification of BNT-based ceramics by La<sup>3+</sup>/Zr<sup>4+</sup> has a significant effect on the energy storage density. The results show that the BNBT-LZ system can be used as a promising dielectric material for high energy storage density capacitors.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112483"},"PeriodicalIF":4.3,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720065","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
Simulation and optimization of a CsSnI3/CsSnGeI3/Cs3Bi2I9 based triple absorber layer perovskite solar cell using SCAPS-1D 利用 SCAPS-1D 模拟和优化基于 CsSnI3/CsSnGeI3/Cs3Bi2I9 的三吸收层包晶石太阳能电池
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-23 DOI: 10.1016/j.jpcs.2024.112480
Umme Mabrura Umama , Mohammad Iftekher Ebne Jalal , Md. Adnan Faisal Siddique , Udhay Chowdhury , Md. Inzamam Ul Hoque , Md. Jahidur Rahman
{"title":"Simulation and optimization of a CsSnI3/CsSnGeI3/Cs3Bi2I9 based triple absorber layer perovskite solar cell using SCAPS-1D","authors":"Umme Mabrura Umama ,&nbsp;Mohammad Iftekher Ebne Jalal ,&nbsp;Md. Adnan Faisal Siddique ,&nbsp;Udhay Chowdhury ,&nbsp;Md. Inzamam Ul Hoque ,&nbsp;Md. Jahidur Rahman","doi":"10.1016/j.jpcs.2024.112480","DOIUrl":"10.1016/j.jpcs.2024.112480","url":null,"abstract":"<div><div>This paper demonstrates a numerical study on a novel triple absorber layer-based perovskite photovoltaic cell incorporating Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub>, which offers a relatively high bandgap (2.03 eV) along with superlative thermal stability. Combining it with CsSnGeI<sub>3</sub> &amp; CsSnI<sub>3</sub> led to enhanced power conversion efficiency in the studied structures. The preliminary simulation performed for the cell configuration, FTO/TiO<sub>2</sub>/(CsSnI<sub>3</sub>/CsSnGeI<sub>3</sub>/Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub>)/Cu<sub>2</sub>O/Au, resulted in a PCE of 27.59%, which needed extensive modification. To optimize the device structure, various parameters were rigorously tested, which included (i) tuning the individual thickness of each of the three absorber layers; (ii) studying the applicability of 4 different materials, i.e., TiO<sub>2</sub>, CdZnS, ZnO, and SnS<sub>2</sub>, for Electron Transfer Mediums (ETMs); and (iii) examining 5 compounds such as Spiro-OMeTAD, Cu<sub>2</sub>O, NiO, MoO<sub>x</sub>, and PEDOT:PSS;, for their usability as Hole Transfer Mediums (HTMs) as well. The finally optimized configuration FTO/TiO<sub>2</sub>/(CsSnI<sub>3</sub>/CsSnGeI<sub>3</sub>/Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub>)/MoO<sub>x</sub>/Au, where 0.8/0.1/0.1 μm of CsSnI<sub>3</sub>/CsSnGeI<sub>3</sub>/Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub> is placed as a tri-layer, containing TiO<sub>2</sub> as ETM of 0.1 μm and MoO<sub>x</sub> as HTM of 0.35 μm, which had been evaluated as the most-optimized material, exhibits notable photoelectric performance, i.e., J<sub>SC</sub> = 35.14 mA/cm<sup>2</sup>, V<sub>OC</sub> = 1.16 V, FF = 89.16%, and PCE = 36.34%. This cell underscores the remarkable potential of CsSnI<sub>3</sub>/CsSnGeI<sub>3</sub>/Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub> as a perovskite tri-absorber layer along with its suitability for the various ETMs and HTMs that had been evaluated, directing in the path of manufacturing supremely efficient cells.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112480"},"PeriodicalIF":4.3,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703538","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
RPA Dielectric functions: Streamlined approach to relaxation effects, binding and high momentum dispersion
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-23 DOI: 10.1016/j.jpcs.2024.112470
Maarten Vos , Pedro L. Grande
{"title":"RPA Dielectric functions: Streamlined approach to relaxation effects, binding and high momentum dispersion","authors":"Maarten Vos ,&nbsp;Pedro L. Grande","doi":"10.1016/j.jpcs.2024.112470","DOIUrl":"10.1016/j.jpcs.2024.112470","url":null,"abstract":"<div><div>The implementation of dielectric functions based on the Random Phase Approximation (RPA), including those by Lindhard, Kaneko, and Levine-Louie, is presented systematically, incorporating the effects of electron relaxation (finite width) and lattice interactions. A straightforward approach is proposed to introduce electron relaxation time and binding effects without needing Mermin corrections or Kramers–Kronig (KK) relations. This method yields the same dielectric function as the Mermin-corrected Lindhard and Kaneko models in several limiting cases (optical, high momentum transfer, and static limits). Moreover, the result adheres to the Bethe and F sum rules and the real and imaginary part are Kramers–Kronig pairs. Still, it shows some variation at intermediate energy and momentum transfer. Additionally, the description of dispersion at high momentum transfer is refined to account for relativistic effects. A small library containing the implementation of these dielectric functions is provided as supplementary material.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112470"},"PeriodicalIF":4.3,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142744581","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Constructing a binderless carbon-coated In2O3 anode for high-performance lithium-ion batteries 构建用于高性能锂离子电池的无粘合剂碳涂层 In2O3 负极
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-23 DOI: 10.1016/j.jpcs.2024.112481
Yuan Liu , Wanping Liu , Xuelei Li , Jun Liu , Xiaoyan Liu , Aruuhan Bayaguud
{"title":"Constructing a binderless carbon-coated In2O3 anode for high-performance lithium-ion batteries","authors":"Yuan Liu ,&nbsp;Wanping Liu ,&nbsp;Xuelei Li ,&nbsp;Jun Liu ,&nbsp;Xiaoyan Liu ,&nbsp;Aruuhan Bayaguud","doi":"10.1016/j.jpcs.2024.112481","DOIUrl":"10.1016/j.jpcs.2024.112481","url":null,"abstract":"<div><div>Indium oxide (In<sub>2</sub>O<sub>3</sub>) anode material exhibits significant potential in lithium-ion batteries due to its low operating voltage and high theoretical specific capacity. However, its poor conductivity and substantial volume changes during Li<sup>+</sup> insertion and extraction result in subpar rate performance and cycling stability. To address these issues, a binderless carbon-coated In<sub>2</sub>O<sub>3</sub> anode is constructed, utilizing foam nickel as the current collector and liquid nitrile rubber (LNBR-820H) with high adhesion as the carbon source. This approach enhances conductivity and mitigates volume expansion problems. The synergistic effects of carbon coating and binderless construction yield the In<sub>2</sub>O<sub>3</sub>@C10%-Ni-BL anode with an initial discharge specific capacity of 1052.43 mAh g<sup>−1</sup>, a discharge specific capacity of 513.60 mAh g<sup>−1</sup> after 200 cycles, and improved rate performance. These findings demonstrate the viability of this synergistic strategy, which not only circumvents the negative impact of binders on conductivity and enhances Li<sup>+</sup> insertion/extraction efficiency but also increases the proportion of active materials, thereby improving both rate performance and cycling stability of the anode.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112481"},"PeriodicalIF":4.3,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703462","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
General behavior of heat capacity and volume-energy relation in materials 材料热容量和体积-能量关系的一般特性
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-21 DOI: 10.1016/j.jpcs.2024.112478
M.B. Tang, X.C. Liu, X.H. Pan
{"title":"General behavior of heat capacity and volume-energy relation in materials","authors":"M.B. Tang,&nbsp;X.C. Liu,&nbsp;X.H. Pan","doi":"10.1016/j.jpcs.2024.112478","DOIUrl":"10.1016/j.jpcs.2024.112478","url":null,"abstract":"<div><div>A new model of heat capacity is established for solid and liquid materials in the wide temperature range recently, and shows that heat capacity is also dependent on thermal expansion or volume. In this study, we further analyzed the physical meaning of the parameters in the model, and perfected the heat capacity model. The calculated heat capacity in the perfected model is well in accord with the experimental results. And a universal volume-energy relation in materials is predicted by the model, and has important theoretical value.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112478"},"PeriodicalIF":4.3,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703527","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
Unraveling the complexities of A2NaMoCl6 (A=Cs, Rb) halide double perovskites through theoretical methods 通过理论方法揭示 A2NaMoCl6(A=铯、铷)卤化物双包晶的复杂性
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-20 DOI: 10.1016/j.jpcs.2024.112477
Adel El-marghany , Khair Muhammad , Muhammad Sajid , Mubashir Nazar , M. Kashif Masood , Nasarullah , Yazen M. Alawaideh , Javed Rehman
{"title":"Unraveling the complexities of A2NaMoCl6 (A=Cs, Rb) halide double perovskites through theoretical methods","authors":"Adel El-marghany ,&nbsp;Khair Muhammad ,&nbsp;Muhammad Sajid ,&nbsp;Mubashir Nazar ,&nbsp;M. Kashif Masood ,&nbsp;Nasarullah ,&nbsp;Yazen M. Alawaideh ,&nbsp;Javed Rehman","doi":"10.1016/j.jpcs.2024.112477","DOIUrl":"10.1016/j.jpcs.2024.112477","url":null,"abstract":"<div><div>This study explores the structural, electronic, magnetic, optical, mechanical and thermoelectric (TE) properties of halide double perovskites (HDPs) A<sub>2</sub>NaMoCl<sub>6</sub> (A = Cs, Rb) using density functional theory (DFT). The magnetic features of A<sub>2</sub>NaMoCl<sub>6</sub> (A = Cs, Rb) showed that the total magnetic moments of 12.75181μ<sub>B</sub> and 12.74960 μ<sub>B</sub>, respectively. The stable nature of cubic A<sub>2</sub>NaMoCl<sub>6</sub> (A = Cs, Rb) is supported by calculating the formation enthalpy (ΔH) and tolerance factor(τ). The negative ΔH values and τ values within stability range confirmed the stable nature of structure. Spin-polarized band structure (BS) and density of states (DOS) analysis show that Rb<sub>2</sub>NaMoCl<sub>6</sub> and Cs<sub>2</sub>NaMoCl<sub>6</sub> are direct bandgap semiconductors. Additionally, the optical properties including the absorption coefficient (α(ω)), real (ɛ<sub>1</sub>(ω)) and imaginary (ɛ<sub>2</sub>(ω)) components of the dielectric function <em>ε</em>(ω), optical conductivity (σ(ω)), refractive index (n(ω)), energy loss (L(ω)) and reflectivity (R(ω)) were also evaluated. Because of their large absorption and small reflectivity in the UV-VIS range, these HDPs possess considerable potential for applications in optoelectronic devices. In addition, we have also analyzed the thermoelectric properties which revealed that Cs2NaMoCl6 achieve higher efficiency with ZT value of over 0.8 at room temperature which signifies the importance of current study.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112477"},"PeriodicalIF":4.3,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703535","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
Observation of higher-order gyrotropic modes and energy transfer in cylindrical ferromagnetic nanodots-based square lattices 观察圆柱形铁磁纳米点方格中的高阶陀螺模式和能量传递
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-19 DOI: 10.1016/j.jpcs.2024.112475
Payal Bhattacharjee , Saswati Barman
{"title":"Observation of higher-order gyrotropic modes and energy transfer in cylindrical ferromagnetic nanodots-based square lattices","authors":"Payal Bhattacharjee ,&nbsp;Saswati Barman","doi":"10.1016/j.jpcs.2024.112475","DOIUrl":"10.1016/j.jpcs.2024.112475","url":null,"abstract":"<div><div>We investigated and reported on a wide variety of gyrotropic modes in both isolated thick cylindrical magnetic vortices and lattices of such magnetic vortices arranged in square-lattice structures. In significantly thicker magnetic vortices, we see a higher-order flexure modes in addition to the uniform gyrotropic modes. We thoroughly examined the variation of the frequency and intensity of these modes with the thickness of the magnetic nanodots forming a vortex. We specifically looked at how the thickness, diameter, and aspect ratio of a single magnetic vortex and magnetic vortex lattice in various configurations affect the mode frequencies. When the magnetic vortex at the center is excited by an a.c. spin-polarized current with an excitation frequency equal to the collective gyrotropic frequencies of the lattice, we discuss the dynamics of the transfer of magnetic energy at three high symmetry points of the three-dimensional lattice of Permalloy nanodots with a vortex structure. The energy transmission in these lattice systems is estimated using the power and phase distributions for such configurations. Lattice configurations with substantially thicker nanodots consisting of uniform modes and higher-order flexure modes in the Eigen spectrum have transmission with uniform modes in specific directions and suppression in others, acting as a magnonic filter, and no transmission at all with higher-order modes. Such magnonic vortex lattice structures seek to improve the future prospects of technology and provide emerging applications in information processing devices, magnonic filters, three-dimensional waveguides, and magnonic crystals.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112475"},"PeriodicalIF":4.3,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703463","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
Systematic study of spin dependent electronic, mechanical, optoelectronic and thermoelectric properties of halide double perovskites K2CuCrZ6 (Z = Cl, Br): DFT-calculations 系统研究卤化物双包晶 K2CuCrZ6(Z = Cl、Br)的自旋相关电子、机械、光电和热电特性:DFT 计算
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-19 DOI: 10.1016/j.jpcs.2024.112474
N.A. Noor , M. Aslam Khan , Shanawer Niaz , Sohail Mumtaz , Sadia Nazir , Khalid M. Elhindi
{"title":"Systematic study of spin dependent electronic, mechanical, optoelectronic and thermoelectric properties of halide double perovskites K2CuCrZ6 (Z = Cl, Br): DFT-calculations","authors":"N.A. Noor ,&nbsp;M. Aslam Khan ,&nbsp;Shanawer Niaz ,&nbsp;Sohail Mumtaz ,&nbsp;Sadia Nazir ,&nbsp;Khalid M. Elhindi","doi":"10.1016/j.jpcs.2024.112474","DOIUrl":"10.1016/j.jpcs.2024.112474","url":null,"abstract":"<div><div>Since spintronic devices can operate at far higher speeds, with less power consumption, and with unlimited durability, it is a developing subject that might eventually replace traditional electronics. Double perovskites have strong spin polarization ferromagnetism, which makes them ideal materials for spintronics. Density Functional Theory has been used in the current study to examine the structural, optoelectronic, magnetic, and thermoelectric characteristics of K<sub>2</sub>CuCrCl<sub>6</sub> and K<sub>2</sub>CuCrBr<sub>6</sub>. PBE-sol is used to compute exchange correlation potential, and mBJ potential is used to measure bandgap accurately. The two materials demonstrate a cubic structure and thermodynamic stability, as demonstrated by their respective volume optimization and negative formation energy values. Materials that are ferromagnetic can be identified by their exchange constant values and spin-based energy-volume optimization. It has been noted that the primary contribution in net magnetic moment resulting from exchange splitting and the source for ferromagnetism is the 3-d states of Cr. Additionally, studies of band structure and density-of-states reveal that materials are semiconducting, having indirect bandgap values of 1.3 eV and 1.2 eV for K<sub>2</sub>CuCrCl<sub>6</sub> and K<sub>2</sub>CuCrBr<sub>6</sub>, respectively, and substantial ultraviolet absorption in the optical spectra of the materials. In conclusion, the study of thermoelectric characteristics involves the assessment of thermal and electrical conductivities, Seebeck coefficient, power factor, and figure of merit (ZT). K<sub>2</sub>CuCrCl<sub>6</sub> and K<sub>2</sub>CuCrBr<sub>6</sub> both exhibit a high ZT, with values of 0.77 and 0.71, respectively. The findings of electronic and magnetic characteristics of K₂CuCrZ₆ (Z = Cl, Br) reveal that these investigated materials hold significant potential for applications in advanced technologies like spintronic and optoelectronic devices in which their stability and tunable magnetic behavior could be leveraged to develop versatile and more efficient components.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112474"},"PeriodicalIF":4.3,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703531","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
Carbon monochalcogenides/graphene van der Waals heterostructures for sustainable energy harvesting 用于可持续能量收集的碳单质/石墨烯范德华异质结构
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-19 DOI: 10.1016/j.jpcs.2024.112476
Amit K. Bhojani , Hardik L. Kagdada , Dheeraj K. Singh
{"title":"Carbon monochalcogenides/graphene van der Waals heterostructures for sustainable energy harvesting","authors":"Amit K. Bhojani ,&nbsp;Hardik L. Kagdada ,&nbsp;Dheeraj K. Singh","doi":"10.1016/j.jpcs.2024.112476","DOIUrl":"10.1016/j.jpcs.2024.112476","url":null,"abstract":"<div><div>We constructed the van der Waals (vdW) heterostructures by stacking graphene (G) on top of carbon-based monochalcogenides (CX; X = S, Se, and Te) monolayer in two different patterns (I and II) and predicted various physical properties through first-principles calculations. Among the six heterostructures, three systems (CS/G in Pattern-I and II, and CSe/G in Pattern-II) were found to be most stable. Additionally, the calculated electronic properties confirmed that the CS/G and CSe/G heterostructures in Pattern II are indirect semiconductors with narrow band gap values of 0.49 and 0.30 eV, respectively. Notably, both heterostructures (CS/G and CSe/G) exhibit significantly larger electron carrier mobilities of 762.83 and 206.84 <span><math><mrow><msup><mi>m</mi><mn>2</mn></msup><mo>/</mo><mi>V</mi><mi>s</mi></mrow></math></span> at room temperature, respectively. Furthermore, intrinsic and interface dipoles in both heterostructures were found to align along the +z axis, enhancing charge transfer at the interface and narrowing the band gap, particularly in CSe/G. This polarization effect contributes to the observed high electron mobility and thermoelectric performance. Electronic transport coefficients like the Seebeck coefficient, electrical conductivity, and thermoelectric power factor are predicted using the Boltzmann transport theory implemented in the BoltzTrap code. The highest power factor <span><math><mrow><mn>249</mn></mrow></math></span> <span><math><mrow><mi>m</mi><mi>W</mi><mo>/</mo><mi>m</mi><msup><mi>K</mi><mn>2</mn></msup></mrow></math></span> was achieved for the CSe/G heterostructure at <span><math><mrow><mn>300</mn><mspace></mspace><mi>K</mi></mrow></math></span>, demonstrating its ability for good thermoelectric purposes. Besides, the computed optical properties revealed the potential of the CS/G heterostructure as a light absorber with an excellent solar light energy conversion efficiency <span><math><mrow><mo>(</mo><mi>η</mi><mo>)</mo></mrow></math></span> of 23.57 % for solar cell device applications. Our predictions show that the novel 2D CX/G vdW heterostructures could be promising candidates for designing new solar and heat energy harvesting devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112476"},"PeriodicalIF":4.3,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703464","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
N/O co-doped litchi peel derived porous carbon materials for supercapacitors 用于超级电容器的 N/O 共掺荔枝皮衍生多孔碳材料
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-19 DOI: 10.1016/j.jpcs.2024.112472
Yuanyuan Wang, Xingshen Dong, Yingjing Xia, Wenyi Wang, Xueqin Wang, Yanxiu Liu, Peng Qiao, Geng Zhang, Shetian Liu
{"title":"N/O co-doped litchi peel derived porous carbon materials for supercapacitors","authors":"Yuanyuan Wang,&nbsp;Xingshen Dong,&nbsp;Yingjing Xia,&nbsp;Wenyi Wang,&nbsp;Xueqin Wang,&nbsp;Yanxiu Liu,&nbsp;Peng Qiao,&nbsp;Geng Zhang,&nbsp;Shetian Liu","doi":"10.1016/j.jpcs.2024.112472","DOIUrl":"10.1016/j.jpcs.2024.112472","url":null,"abstract":"<div><div>Biomass-derived porous carbon materials, enriched with heteroatom doping, particularly nitrogen and oxygen, have garnered significant attention as promising candidates for supercapacitor electrodes. By utilizing litchi peel, a byproduct of the widely cultivated fruit, as a precursor, we successfully synthesized a series of N/O co-doped porous carbon materials (NO-LPC-<em>y</em>). Notably, NO-LPC-1 exhibits a remarkable specific surface area of 996.05 m<sup>2</sup> g<sup>−1</sup> and a substantial microporosity percentage of 50.94 %. The high content of nitrogen (6.3 %) and oxygen (18.01 %) synergistically enhances the wettability and capacitance properties of the material. In a 6 M KOH three-electrode system, NO-LPC-1 demonstrated a specific capacitance of 320.0 F g<sup>−1</sup>, accompanied by an impressive capacitance retention of 74.66 %. Furthermore, symmetric supercapacitors constructed with NO-LPC-1 achieved notable energy densities ranging from 8.63 (250 Wh·kg<sup>−1</sup>/6 M KOH) to 15.36 Wh·kg<sup>−1</sup> (400.1 W kg<sup>−1</sup>/1 M Na<sub>2</sub>SO<sub>4</sub>) in various electrolytes while displaying remarkable cycling stability, retaining 96.9 % of their initial capacitance after 12,000 charge/discharge cycles. This study validates the efficacy of our method in enhancing the electrochemical properties of biomass-derived porous carbon electrodes, thereby advancing the development of high-performance supercapacitors.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112472"},"PeriodicalIF":4.3,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703526","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
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信