Journal of Physics and Chemistry of Solids最新文献

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Dual photocatalytic effect of Ag/TiO2 site for the total reduction of N2O and selective oxidation of alcohols to valuable carbonyl compounds Ag/TiO2位点在完全还原N2O和选择性氧化醇类为有价值的羰基化合物方面的双重光催化效应
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-08-03 DOI: 10.1016/j.jpcs.2024.112242
{"title":"Dual photocatalytic effect of Ag/TiO2 site for the total reduction of N2O and selective oxidation of alcohols to valuable carbonyl compounds","authors":"","doi":"10.1016/j.jpcs.2024.112242","DOIUrl":"10.1016/j.jpcs.2024.112242","url":null,"abstract":"<div><p>Nitrous oxide (N<sub>2</sub>O) is an important greenhouse gas emitted by anthropogenic activities, with a concentration that keeps increasing in the atmosphere. To limit its impact, thermal N<sub>2</sub>O degradation pathway is traditionally considered by main emitting actors. Nevertheless, N<sub>2</sub>O activation and upgrading as oxygen source in chemical transformations have recently received significant attention. Here, we propose to combine photocatalytic decomposition of N<sub>2</sub>O into climate neutral products N<sub>2</sub> and H<sub>2</sub>O in the presence of primary or secondary alcohols as reducing agents. This dual reaction which simultaneously combines photoreduction of N<sub>2</sub>O and alcohols oxidation was extended to the selective transformation of alcohols into valuable ketones and aldehydes using Ag/TiO<sub>2</sub> in acetonitrile as dual-reaction site, easily prepared by photodeposition method and loaded with only 0.3 wt% of silver.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0022369724003779/pdfft?md5=6c341320d98d4bf8b939993debdd6976&pid=1-s2.0-S0022369724003779-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141937226","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
Effect of B and Hf doping on vacancy defects in AlCrMoNbZr high entropy alloy: A first principles study 掺杂 B 和 Hf 对 AlCrMoNbZr 高熵合金中空位缺陷的影响:第一原理研究
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-08-03 DOI: 10.1016/j.jpcs.2024.112245
{"title":"Effect of B and Hf doping on vacancy defects in AlCrMoNbZr high entropy alloy: A first principles study","authors":"","doi":"10.1016/j.jpcs.2024.112245","DOIUrl":"10.1016/j.jpcs.2024.112245","url":null,"abstract":"<div><p>The AlCrMoNbZr high entropy alloy (HEA) has potential applications as a high-performance cladding coating material. Here, we report the results about the vacancy defects in AlCrMoNbZr HEA using first-principle calculations. We have explored the variations in bulk and vacancy defect properties due to different local chemical environments in AlCrMoNbZr HEA with and without B/Hf doping, using both supercell and special quasi-random structures (SQS) techniques. Vacancy formation energy (VFE) is analyzed in accordance with the statistical distribution across three systems. The VFE exhibits a broad range of values and is characterized by a normal distribution. It is also significantly influenced by the type of doping atoms and the type of vacancy. Specifically, B doping substantially reduces the vacancy formation energy, thereby facilitating the formation of vacancies. Furthermore, the doping of B and Hf exerts a considerable impact on the formation of Zr vacancies (Zr_Vac) and Mo vacancies (Mo_Vac). In addition, Al vacancies (Al_Vac) are most readily formed in the AlCrMoNbZr HEA, while Mo vacancies (Mo_Vac) are most easily formed following the introduction of B and Hf dopants. The VFE in AlCrMoNbZr HEA with and without Hf dopant increases with the increase of the number of Cr and Mo atoms in the local chemical environment, and decreases with the increase of the number of Zr atoms. In conclusion, B doping promotes the formation of vacancy, which is not conducive to the improvement of initial irradiation resistance performance. Fortunately, one can infer from the results of the effect of local chemical environment on VFE that it is rewarding in improving the initial irradiation resistance by increasing the occurrence of Mo–Mo and Zr–Zr arrangement in AlCrMoNbZr HEA.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142096279","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
Enhancing the thermoelectric performance of BiGa2X4 (X=S, Se) P-type semiconductors by optimizing charge carrier concentration or chemical potentials 通过优化电荷载流子浓度或化学势提高 BiGa2X4(X=S,Se)P 型半导体的热电性能
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-08-03 DOI: 10.1016/j.jpcs.2024.112248
{"title":"Enhancing the thermoelectric performance of BiGa2X4 (X=S, Se) P-type semiconductors by optimizing charge carrier concentration or chemical potentials","authors":"","doi":"10.1016/j.jpcs.2024.112248","DOIUrl":"10.1016/j.jpcs.2024.112248","url":null,"abstract":"<div><p>We present an extensive analysis of the structural, electronic, optical, elastic, and thermoelectric properties of <span><math><mrow><mi>B</mi><mi>i</mi><msub><mrow><mi>G</mi><mi>a</mi></mrow><mn>2</mn></msub><msub><mi>X</mi><mn>4</mn></msub></mrow></math></span> compounds, where <span><math><mrow><mi>X</mi></mrow></math></span> represents either sulfur (<span><math><mrow><mi>S</mi></mrow></math></span>) or selenium (<span><math><mrow><mtext>Se</mtext></mrow></math></span>). Our approach employed the all-electron full potential linearized augmented plane wave (FP-LAPW) technique, offering a comprehensive understanding of these materials' characteristics. The calculated lattice constants (<span><math><mrow><mi>a</mi></mrow></math></span>), the unit cell height (<span><math><mrow><mi>c</mi></mrow></math></span>), and the c/a ratio closely match experimental data, affirming the accuracy of our calculations. A pivotal focus of our study was on the electronic properties, including the indirect bandgaps (<span><math><mrow><mi>A</mi><mspace></mspace><mo>→</mo><mspace></mspace><mi>M</mi><mo>−</mo><mi>Γ</mi></mrow></math></span>) and (<span><math><mrow><mi>M</mi><mspace></mspace><mo>→</mo><mspace></mspace><mi>A</mi></mrow></math></span>). We found that <span><math><mrow><mtext>Bi</mtext><msub><mtext>Ga</mtext><mn>2</mn></msub><msub><mi>S</mi><mn>4</mn></msub></mrow></math></span> exhibited an indirect bandgap (<span><math><mrow><msub><mi>E</mi><mi>g</mi></msub></mrow></math></span>) of 2.504 eV, while <span><math><mrow><mtext>Bi</mtext><msub><mtext>Ga</mtext><mn>2</mn></msub><msub><mtext>Se</mtext><mn>4</mn></msub></mrow></math></span> possessed a slightly lower value of 1.878 eV. This variation was primarily attributed to the intricate interactions among bismuth, sulfur, and selenium atoms, particularly involving <span><math><mrow><mi>p</mi><mo>−</mo><mi>p</mi></mrow></math></span> orbital interactions. Additionally, we explored the optical characteristics of these compounds, determining their maximum absorption wavelengths. <span><math><mrow><mi>B</mi><mi>i</mi><msub><mrow><mi>G</mi><mi>a</mi></mrow><mn>2</mn></msub><msub><mi>S</mi><mn>4</mn></msub></mrow></math></span> exhibited an absorption peak at 4.476 eV, whereas <span><math><mrow><mi>B</mi><mi>i</mi><msub><mrow><mi>G</mi><mi>a</mi></mrow><mn>2</mn></msub><msub><mrow><mi>S</mi><mi>e</mi></mrow><mn>4</mn></msub></mrow></math></span> displayed a slightly lower maximum absorption at 3.741 eV. Moreover, <span><math><mrow><mi>B</mi><mi>i</mi><msub><mrow><mi>G</mi><mi>a</mi></mrow><mn>2</mn></msub><msub><mrow><mi>S</mi><mi>e</mi></mrow><mn>4</mn></msub></mrow></math></span> showcases a higher dielectric constant, which augments its potential for optoelectronic applications. A critical aspect of our research is the assessment of the elastic properties, elucidating that both compounds exhibited fragility and anisotropy. We observed that at 300 K, the lattice thermal conductivity (<span><math><mrow","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0022369724003834/pdfft?md5=1eacd63c98d9f96b78a5b3ddb5ac878b&pid=1-s2.0-S0022369724003834-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141978527","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
Electronic structures, thermal properties and molecular dynamics of CsGdCl3 and CsNdCl3 perovskite crystals by first-principles calculations 通过第一原理计算研究碲镉汞和碲镉汞包晶的电子结构、热性质和分子动力学特性
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-08-03 DOI: 10.1016/j.jpcs.2024.112243
{"title":"Electronic structures, thermal properties and molecular dynamics of CsGdCl3 and CsNdCl3 perovskite crystals by first-principles calculations","authors":"","doi":"10.1016/j.jpcs.2024.112243","DOIUrl":"10.1016/j.jpcs.2024.112243","url":null,"abstract":"<div><p>Lanthanide-based perovskite crystals have been characterized for proposing material design guidelines of perovskite solar cell with stability of photovoltaic performance. The purpose of this study is to characterize band structures, phonon dispersions, molecular dynamics, electronic and thermal conductivities of CsGdCl<sub>3</sub> and CsNdCl<sub>3</sub> perovskite crystals by first-principles calculation analysis. The CsGdCl<sub>3</sub> and CsNdCl<sub>3</sub> crystals had wide distributions of 5d orbital of Gd<sup>3+</sup> ion, 5d and 4f orbitals of Nd<sup>2+</sup> ion near conduction band state as n-type semiconductive behavior. The phonon dispersions and thermal conductivities indicate effects of acoustic phonon on carrier scattering. The CsGdCl<sub>3</sub> crystal suppressed carrier scattering as elastic behavior, improving electron diffusion and dynamic stability. The CsNdCl<sub>3</sub> crystals expected to cause carrier scattering with acoustic phonon and molecular dynamics. The CsGdCl<sub>3</sub> crystal have the superior potential of the performance as semiconductor characteristics equivalent to the performance of the CsPbCl<sub>3</sub> crystal.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141937221","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
Configurational design of NiPc derivative as electron transport material for stable and efficient perovskite solar cell: DFT and SCAPS-1D framework 将 NiPc 衍生物作为电子传输材料用于稳定高效的过氧化物太阳能电池的构型设计:DFT 和 SCAPS-1D 框架
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-08-03 DOI: 10.1016/j.jpcs.2024.112239
{"title":"Configurational design of NiPc derivative as electron transport material for stable and efficient perovskite solar cell: DFT and SCAPS-1D framework","authors":"","doi":"10.1016/j.jpcs.2024.112239","DOIUrl":"10.1016/j.jpcs.2024.112239","url":null,"abstract":"<div><p>In the present work electron transport layer is optimized to achieve the high stability and efficiency of Formamidinium tin iodide (FASnl3) perovskite solar cells (PSCs). Optical and electronic characteristics of designed ETLs were investigated by implying density functional theory. The designed ETLs show improved charge mobility over the nickel phthalocyanines (NiPcs). It has been observed that NiPc, a material for a hole-hole-transporting layer, acts as an electron transport layer in a modified configuration implying electron-withdrawing groups on the hydrogen site. In this study, the electron-withdrawing group (F<sup>−</sup>, Cl<sup>−</sup>, Br<sup>−,</sup> and I<sup>−</sup>) were substituted in the configuration X<sub>8</sub>Y<sub>8</sub> (X and y are halide ions where X ≠ Y). Among various configurations, F<sub>8</sub>Br<sub>8</sub>NiPc demonstrates the maximum charge mobility 50 cm<sup>2</sup>/Vs Furthermore, the designed ETLs show improved stability over the NiPcs, due to their hydrophobic nature. Optimal characteristics for both the HTL and ETL were achieved to ensure enhanced efficiency. Furthermore, to investigate the impact of various parameters such as thickness, doping density, and defect density of the ETL layer SCAPS-1D numerical simulation was employed. The obtained electron affinity for designed HTL and ETL were found to be 2.4 eV and 4.247 eV respectively. The optimized photovoltaic (PV) characteristics including power conversion efficiency, short-circuit current density (Jsc), and open-circuit voltage (Voc) were found as 30.58 mA/cm<sup>2</sup>, 1.09 V, and 29.12 % respectively.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141937222","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
Thin thickness electromagnetic wave absorbent: Fe3O4 decorated carbon nanofibers composite with designable 3D hierarchical architecture 薄厚度电磁波吸收剂:具有可设计三维分层结构的 Fe3O4 装饰碳纳米纤维复合材料
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-08-03 DOI: 10.1016/j.jpcs.2024.112238
{"title":"Thin thickness electromagnetic wave absorbent: Fe3O4 decorated carbon nanofibers composite with designable 3D hierarchical architecture","authors":"","doi":"10.1016/j.jpcs.2024.112238","DOIUrl":"10.1016/j.jpcs.2024.112238","url":null,"abstract":"<div><p>Designable 3D hierarchical architecture with multi-component heterostructure has been built to form a connected network by fully utilizing the advantages of one-dimensional carbon nanofibers. Fe<sub>3</sub>O<sub>4</sub> decorated carbon nanofibers, which exhibited core-shell microstructures, were successfully prepared by solvothermal and electrospinning technology. Their electromagnetic wave absorption (EWA) performances were explored. The morphology which determined the electromagnetic (EM) parameters can be controlled by adjusting the mass ratio of the raw material. The Fe<sub>3</sub>O<sub>4</sub> decorated carbon nanofibers composite showed an excellent absorbing capability. At a thickness of 2.5 mm, the minimum reflection loss (RL<sub>min</sub>) value was −28.28 dB. In particular, the widest effective absorption bandwidth (EAB) can reach up to 2.96 GHz at 1.5 mm. It was more surprising that the effective absorption (RL ≤ −10 dB) occurred when the thickness was only 1.0 mm. The absorption mechanism study revealed that the connected structure facilitated the formation of conductive networks, leading to conductive loss, multiple reflection and scatterings, and interfacial polarization loss. The defects that created during carbonization process enhanced the dipole polarization. The generated magnetic loss which mainly consisted of natural resonance and exchanged resonance loss enhanced the attenuation of EW. Moreover, good impedance matching resulting from the synergistic effect of composition and unique porous network also played an important role. The little filler loading and the thin thickness make the composite have a high EWA performance, which is promising for EWA applications.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141937224","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
First-principles studies on the oxygen vacancy formation in α-Na2FePO4F and β-Na2FePO4F 关于 α-Na2FePO4F 和 β-Na2FePO4F 中氧空位形成的第一性原理研究
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-07-31 DOI: 10.1016/j.jpcs.2024.112230
{"title":"First-principles studies on the oxygen vacancy formation in α-Na2FePO4F and β-Na2FePO4F","authors":"","doi":"10.1016/j.jpcs.2024.112230","DOIUrl":"10.1016/j.jpcs.2024.112230","url":null,"abstract":"<div><p>The orthorhombic β-Na<sub>2</sub>FePO<sub>4</sub>F has been extensively studied, however, a novel monoclinic α-Na<sub>2</sub>FePO<sub>4</sub>F has not been explored sufficiently. Oxygen vacancies (<em>V</em><sub><em>O</em></sub>) can affect the physical and chemical properties of materials, and oxygen vacancy formation energy reflects the difficulty of <em>V</em><sub><em>O</em></sub> formation. Using first-principles methods, we have calculated the formation energies of <em>V</em><sub><em>O</em></sub> and their relevant charge states in both α-Na<sub>2</sub>FePO<sub>4</sub>F and β-Na<sub>2</sub>FePO<sub>4</sub>F. Our results reveal that charged vacancies (<em>V</em><sub><em>O</em></sub><sup>+1</sup> or <em>V</em><sub><em>O</em></sub><sup>+2</sup>) are easier to form than neutral vacancies (<em>V</em><sub><em>O</em></sub><sup>0</sup>). The reduction of the Fermi level, the decrease in the oxygen partial pressure, or the increase of the temperature are found to decrease the formation energy of <em>V</em><sub><em>O</em></sub>. The formation energy of <em>V</em><sub><em>O</em></sub> in α-Na<sub>2</sub>FePO<sub>4</sub>F is slightly lower than that in β-Na<sub>2</sub>FePO<sub>4</sub>F. The electronic density of states of α-Na<sub>2</sub>FePO<sub>4</sub>F and β-Na<sub>2</sub>FePO<sub>4</sub>F suggest that more defect states are introduced into the band gap as the charge states increase. These defect states are mainly the <em>3d</em> orbitals of the Fe atoms. The introduction of oxygen vacancies distorts the [FeO<sub>4</sub>F<sub>2</sub>] octahedra, which affect the charge density distribution and the defect states introduced in the band gap. Significantly, oxygen vacancies have a local impact on the charge density redistribution in both α-Na<sub>2</sub>FePO<sub>4</sub>F and β-Na<sub>2</sub>FePO<sub>4</sub>F. These findings provide theoretical insights into the formation of oxygen vacancies and the control of oxygen release.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141881836","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
Modulating electronic and optical characteristics of MoTe2/ZnI2 heterostructure: Effects of external electric fields and strain 调制 MoTe2/ZnI2 异质结构的电子和光学特性:外部电场和应变的影响
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-07-31 DOI: 10.1016/j.jpcs.2024.112199
{"title":"Modulating electronic and optical characteristics of MoTe2/ZnI2 heterostructure: Effects of external electric fields and strain","authors":"","doi":"10.1016/j.jpcs.2024.112199","DOIUrl":"10.1016/j.jpcs.2024.112199","url":null,"abstract":"<div><p>In our research, we delved into the geometric, electrical, and optical attributes of an innovative MoTe<sub>2</sub>/ZnI<sub>2</sub> heterojunction employing a first-principles approach. We further constructed heterostructure configurations of MoTe<sub>2</sub>/ZnI<sub>2</sub> with different relative positions. The heterojunction in the H1 configuration achieves its highest stability. Upon investigating the electronic characteristics of the heterojunction, it was observed to display Type-II heterojunction behavior, featuring an indirect band gap measuring 0.69 eV. Under the influence of electric fields and stress, the band gap of the heterojunction can shift from a semiconductor to metallic state. Specifically, with a −0.4 VÅ⁻<sup>1</sup> electric field, shifting its configuration from Type-II to Type-I. Via an analysis of the optical characteristics of MoTe<sub>2</sub> monolayers, ZnI<sub>2</sub> monolayers, and the heterojunction. The heterojunction exhibits a generally higher absorbance rate compared to a single layer of ZnI<sub>2</sub> and surpasses the absorbance rate of a single layer of MoTe<sub>2</sub> in the near-ultraviolet area.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141937223","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
Influence of Al doping on crystal structure, magnetic and optical properties of TiO2 compound 掺铝对二氧化钛化合物晶体结构、磁性和光学特性的影响
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-07-30 DOI: 10.1016/j.jpcs.2024.112225
{"title":"Influence of Al doping on crystal structure, magnetic and optical properties of TiO2 compound","authors":"","doi":"10.1016/j.jpcs.2024.112225","DOIUrl":"10.1016/j.jpcs.2024.112225","url":null,"abstract":"<div><p>Recently, an attempt to search for the novel material which can be applicable for spintronics devices, has become a highly debated and intensively investigated field of study. Within the scope of this investigation, <span><math><mrow><msub><mtext>Ti</mtext><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub><msub><mtext>Al</mtext><mi>x</mi></msub><msub><mi>O</mi><mn>2</mn></msub></mrow></math></span> (<span><math><mrow><mn>0</mn><mo>≤</mo><mi>x</mi><mo>≤</mo><mn>0.12</mn></mrow></math></span>) polycrystalline samples were produced using the traditional solid-state reaction method, and their crystal structure, magnetic, and optical characteristics were investigated. Single rutile phase with tetragonal crystal structure of titanium oxide is seen from the X-ray diffraction patterns study. The variation in the lattice parameter elucidate that Al<sup>3+</sup> ions successfully substitute the Ti<sup>4+</sup> ions. The analyses of the optical characteristics reveals that the incorporation of Al into the TiO<sub>2</sub> matrix leads to a reduction in the optical band gap. Investigation on magnetic characteristics showed that all <span><math><mrow><msub><mtext>Ti</mtext><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub><msub><mtext>Al</mtext><mi>x</mi></msub><msub><mi>O</mi><mn>2</mn></msub></mrow></math></span> compounds displayed room temperature ferromagnetic nature with <span><math><mrow><mn>81</mn><mspace></mspace><mtext>Oe</mtext><mo>≤</mo><msub><mi>H</mi><mi>c</mi></msub><mo>≤</mo><mn>930</mn><mspace></mspace><mtext>Oe</mtext></mrow></math></span>. Hall effect measurements show that all doped samples display p-type conductivity while un-doped TiO<sub>2</sub> exhibits n-type conductivity and with increasing Al-doping concentration, the hole carrier density rises.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141881840","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
Substitution of an isovalent Te-ion in SnSe thin films for tuning optoelectrical properties 在 SnSe 薄膜中取代异价 Te 离子以调整光电特性
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-07-30 DOI: 10.1016/j.jpcs.2024.112226
{"title":"Substitution of an isovalent Te-ion in SnSe thin films for tuning optoelectrical properties","authors":"","doi":"10.1016/j.jpcs.2024.112226","DOIUrl":"10.1016/j.jpcs.2024.112226","url":null,"abstract":"<div><p>In present work, SnSe<sub>1-x</sub>Te<sub>x</sub> thin films with varying Te concentrations were deposited on glass substrate through thermal evaporation technique. SnSe<sub>1-x</sub>Te<sub>x</sub> thin films were characterized using X-ray diffraction (XRD), atomic force microcopy (AFM), X-ray photoelectron spectroscopy (XPS), UV–Vis NIR spectroscopy and room-temperature hall measurements technique. XRD patterns revealed that all the samples had a polycrystalline orthorhombic structure. Additionally, a low level of Te impurity improved the crystalline quality of the SnSe thin films. AFM images showed a noticeable alteration in the surface structure of the SnSe thin films caused by Te doping. UV–Vis NIR spectroscopy was employed to assess the optical characteristics of SnSe<sub>1-x</sub>Te<sub>x</sub> thin films, revealing a variation in the optical band gap energy (E<sub>g</sub>) between 1.75 and 1.89 eV, attributed to Te doping. The Hall effect measurement revealed n-type conductivity, and the carrier concentration decreased as the Te dopant concentration increased, corresponding to a decrease in antisite SnSe defects. The experimental findings suggest that adding a moderate amount of Te is a beneficial method for enhancing the optical and electrical properties of SnSe films. Furthermore, the Schottky device parameters of the Ag/SnSe<sub>1-x</sub>Te<sub>x</sub>/Al:ZnO structure were established by analyzing the temperature-dependent Current-Voltage (I–V-T) characteristics through the thermionic emission current transport mechanism.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141881960","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}
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