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Nanocages (Si72, Cl-Si72, Br-Si72, C72, Cl-C72, Br-C72, B36P36, Cl-B36P36, Br-B36P36) as Anodes in Mg-ion Battery and Na-ion Battery 纳米笼(Si72、Cl-Si72、Br-Si72、C72、Cl-C72、Br-C72、B36P36、Cl-B36P36、Br-B36P36)作为镁离子电池和钠离子电池阳极
IF 2.8 3区 材料科学
Silicon Pub Date : 2024-11-05 DOI: 10.1007/s12633-024-03188-1
Jing Ni, Jianfeng Xu, Zhenwei Wang, Donghui Wei
{"title":"Nanocages (Si72, Cl-Si72, Br-Si72, C72, Cl-C72, Br-C72, B36P36, Cl-B36P36, Br-B36P36) as Anodes in Mg-ion Battery and Na-ion Battery","authors":"Jing Ni,&nbsp;Jianfeng Xu,&nbsp;Zhenwei Wang,&nbsp;Donghui Wei","doi":"10.1007/s12633-024-03188-1","DOIUrl":"10.1007/s12633-024-03188-1","url":null,"abstract":"<div><p>Here, the capacities of Si<sub>72</sub>, C<sub>72</sub> and B<sub>36</sub>P<sub>36</sub> nanocages as electrodes various types of batteries are investigated by theoretical models. The effects of water and halogen adoption on capacities of Si<sub>72</sub>, C<sub>72</sub> and B<sub>36</sub>P<sub>36</sub> nanocages as electrodes various types of batteries are examined. Results have shown that the V<sub>cell</sub> values of Si<sub>72</sub>, Cl-Si<sub>72</sub>, Br-Si<sub>72</sub>, C<sub>72</sub>, Cl-C<sub>72</sub>, Br-C<sub>72</sub>, B<sub>36</sub>P<sub>36</sub>, Cl-B<sub>36</sub>P<sub>36</sub>, Br-B<sub>36</sub>P<sub>36</sub> nanocages in Mg-ion batteries are 3.58, 3.65, 3.68, 3.81, 3.88, 3.91, 4.05, 4.12 and 4.16 V, respectively. The C<sub>theory</sub> values of Si<sub>72</sub>, Cl-Si<sub>72</sub>, Br-Si<sub>72</sub>, C<sub>72</sub>, Cl-C<sub>72</sub>, Br-C<sub>72</sub>, B<sub>36</sub>P<sub>36</sub>, Cl-B<sub>36</sub>P<sub>36</sub>, Br-B<sub>36</sub>P<sub>36</sub> nanocages as anodes in Mg-ion batteries are 896, 910, 919, 953, 969, 978, 1013, 1031 and 1040 mAhg<sup>−1</sup>, respectively. The BP nanocages and their halogen doped derivatives have higher V<sub>cell</sub> and C<sub>theory</sub> than corresponding other studied nanocages. Finally, the Cl-B<sub>36</sub>P<sub>36</sub> and Br-B<sub>36</sub>P<sub>36</sub> nanocages are suggested as new materials as anodes in batteries with acceptable performances.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 1","pages":"131 - 139"},"PeriodicalIF":2.8,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994757","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
Examination of Capacities of Si50, C50, B25P25, Fe-Si50, Fe-C50 and Fe-B25P25 Nanocages for Procarbazine Delivery as Anticancer Drug Si50、C50、B25P25、Fe-Si50、Fe-C50和Fe-B25P25纳米笼用于抗癌药物丙卡嗪的容量研究
IF 2.8 3区 材料科学
Silicon Pub Date : 2024-11-04 DOI: 10.1007/s12633-024-03190-7
Farag M. A. Altalbawy, Irwanjot Kaur, Abhishek Kumar, Mamata Chahar, Suman Saini, Uday Abdul-Reda Hussein, Faraj Mohammed, Mustafa Adnan Abdulrahman, Ashwaq T. Kareem, Marwea Al-Hedrewy
{"title":"Examination of Capacities of Si50, C50, B25P25, Fe-Si50, Fe-C50 and Fe-B25P25 Nanocages for Procarbazine Delivery as Anticancer Drug","authors":"Farag M. A. Altalbawy,&nbsp;Irwanjot Kaur,&nbsp;Abhishek Kumar,&nbsp;Mamata Chahar,&nbsp;Suman Saini,&nbsp;Uday Abdul-Reda Hussein,&nbsp;Faraj Mohammed,&nbsp;Mustafa Adnan Abdulrahman,&nbsp;Ashwaq T. Kareem,&nbsp;Marwea Al-Hedrewy","doi":"10.1007/s12633-024-03190-7","DOIUrl":"10.1007/s12633-024-03190-7","url":null,"abstract":"<div><p>The abilities of Si<sub>50</sub>, C<sub>50</sub>, B<sub>25</sub>P<sub>25</sub>, Fe-Si<sub>50</sub>, Fe-C<sub>50</sub>, Fe-B<sub>25</sub>P<sub>25</sub> to deliver the Procarbazine are investigated. The thermodynamic parameters of interactions of Procarbazine with Si<sub>50</sub>, C<sub>50</sub>, B<sub>25</sub>P<sub>25</sub>, Fe-Si<sub>50</sub>, Fe-C<sub>50</sub>, Fe-B<sub>25</sub>P<sub>25</sub> nanocages are examined. The ΔG<sub>adsorption</sub> of Procarbazine on silicon and carbon nanocages are calculated by computational models to propose the nanocages with high capacity to adsorb the Procarbazine. Results have shown that the Si<sub>50</sub>, C<sub>50</sub>, B<sub>25</sub>P<sub>25</sub>, Fe-Si<sub>50</sub>, Fe-C<sub>50</sub>, Fe-B<sub>25</sub>P<sub>25</sub> nanocages are stable nanostructures from thermodynamic viewpoint. The ΔG<sub>adsorption</sub> values of Si<sub>50</sub>-Procarbazine, C<sub>50</sub>-Procarbazine, B<sub>25</sub>P<sub>25</sub>-Procarbazine, Fe-Si<sub>50</sub>-Procarbazine, Fe-C<sub>50</sub>-Procarbazine and Fe-B<sub>25</sub>P<sub>25</sub>-Procarbazine are -3.04, -3.15, -3.29, -3.77, -3.90 and -4.00 eV. The Fe-B<sub>25</sub>P<sub>25</sub> has suitable capacity to deliver the Procarbazine. The metals can improve the recovery times of Procarbazine on silicon and carbon nanocages. The ΔG<sub>adsorption</sub> value of Fe-B<sub>25</sub>P<sub>25</sub>-Procarbazine is higher than Fe-C<sub>50</sub> for delivering the Procarbazine. The Fe-B<sub>25</sub>P<sub>25</sub> is suggested as acceptable material to deliver the Procarbazine.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 1","pages":"121 - 129"},"PeriodicalIF":2.8,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994502","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
Morphological Study of Ba1.98Dy0.02SiO4 Nanoceramic Synthesized Via Distinguished Chemical Routes 不同化学路线合成Ba1.98Dy0.02SiO4纳米陶瓷的形态研究
IF 2.8 3区 材料科学
Silicon Pub Date : 2024-10-31 DOI: 10.1007/s12633-024-03181-8
Nancy Jangra, Bharti Mohan, Gita Rani, Rachna Ahlawat
{"title":"Morphological Study of Ba1.98Dy0.02SiO4 Nanoceramic Synthesized Via Distinguished Chemical Routes","authors":"Nancy Jangra,&nbsp;Bharti Mohan,&nbsp;Gita Rani,&nbsp;Rachna Ahlawat","doi":"10.1007/s12633-024-03181-8","DOIUrl":"10.1007/s12633-024-03181-8","url":null,"abstract":"<div><p>Ba<sub>1.98</sub>Dy<sub>0.02</sub>SiO<sub>4</sub> nanoceramic samples were synthesized using the most versatile sol–gel and citrate sol–gel techniques. The properties of Ba<sub>1.98</sub>Dy<sub>0.02</sub>SiO<sub>4</sub> nanoceramics were perceived by XRD pattern, IR spectra, UV–Vis-DR Spectra, FESEM, etc. XRD confirmed the phase purity and homogeneity of the samples. Rietveld refinement methodology was employed to authenticate the prepared samples' structural parameters and crystal structure. FTIR analysis provides the IR vibrations consistent with bonding among the atoms and molecules. Compared to IR, high-frequency Raman modes attributed to SiO<sub>4</sub> units are shifted. FESEM micrographs revealed the formation of spherical shape nanoparticles and nanorods. EDAX spectra governed the elemental composition of prepared samples, further confirmed via XPS scan. Diffuse reflectance examined optical modifications and band structure of the nanoceramics. The band gap of the proposed samples was intended to use the best relationship between the Kubelka Munk function and reflectance data. The comparative results showed that the citric acid-assisted Ba<sub>1.98</sub>Dy<sub>0.02</sub>SiO<sub>4</sub> sample has better structural and optical characteristics with nanorod morphology functional in device fabrication. At the same time, the sample prepared by traditional sol–gel has spherical nanopowders suitable for display devices. The 0-dim and 1-dim morphology of the samples were ascribed to the significant differences in the synthesis conditions.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 1","pages":"93 - 109"},"PeriodicalIF":2.8,"publicationDate":"2024-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142995659","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
Electrochemical Behaviour of Silicon Ions in NaCl-KCl Mixture with Low KF Concentration 低KF浓度NaCl-KCl混合物中硅离子的电化学行为
IF 2.8 3区 材料科学
Silicon Pub Date : 2024-10-31 DOI: 10.1007/s12633-024-03189-0
Sai Krishna Padamata, Geir Martin Haarberg, Gudrun Saevarsdottir
{"title":"Electrochemical Behaviour of Silicon Ions in NaCl-KCl Mixture with Low KF Concentration","authors":"Sai Krishna Padamata,&nbsp;Geir Martin Haarberg,&nbsp;Gudrun Saevarsdottir","doi":"10.1007/s12633-024-03189-0","DOIUrl":"10.1007/s12633-024-03189-0","url":null,"abstract":"<div><p>In this work, we studied the electrochemical behaviour of silicon ions in NaCl-KCl-KF molten salts containing K<sub>2</sub>SiF<sub>6</sub> at 1003 K. Electrochemical techniques such as cyclic voltammetry, chronopotentiometry and chronoamperometry were used to study the kinetics of Si deposition on molybdenum working electrode. The diffusion coefficient and nucleation mode of silicon ions were investigated. The nucleation mode of Si ions was determined to be instantaneous nucleation by chronoamperometry. The diffusion coefficient of Si ions is 0.32 × 10<sup>–5</sup> cm<sup>2</sup>.s<sup>−1</sup> and 1.21 × 10<sup>–5</sup> cm<sup>2</sup>.s<sup>−1</sup> from cyclic voltammetry and chronopotentiometry, respectively. Before Si film formation, MoSi<sub>2</sub> layer is formed on the Mo electrode. Electrolysis was performed in potentiostatic and galvanostatic modes. SEM, EDS and XRD analysis was performed on cathode products. At low cathode current densities, only MoSi<sub>2</sub> is formed, whereas MoSi<sub>2</sub> layer formation followed by thick Si film deposition takes place at high current densities.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 1","pages":"111 - 120"},"PeriodicalIF":2.8,"publicationDate":"2024-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142995660","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
Geometric-Quadratic and Quadratic-Geometric Indices-based Entropy Measures of Silicon Carbide Networks 基于几何二次和二次几何指数的碳化硅网络熵测度
IF 2.8 3区 材料科学
Silicon Pub Date : 2024-10-25 DOI: 10.1007/s12633-024-03173-8
Shibsankar Das, Virendra Kumar, Jayjit Barman
{"title":"Geometric-Quadratic and Quadratic-Geometric Indices-based Entropy Measures of Silicon Carbide Networks","authors":"Shibsankar Das,&nbsp;Virendra Kumar,&nbsp;Jayjit Barman","doi":"10.1007/s12633-024-03173-8","DOIUrl":"10.1007/s12633-024-03173-8","url":null,"abstract":"<div><p>In chemical graph theory, topological indices are numerical quantities associated with the structure of molecular compounds. These indices are utilized in the construction of quantitative structure-property relationships (QSPR) and quantitative structure-activity relationships (QSAR) analysis and quantify the different features of the molecular topology. M-polynomial gives a handy method for managing complex computations involving various indices and offers a consistent methodology to derive multiple degree-based topological indices. Graph entropy measures are employed to measure the structural information content, disorder and complexity of a graph. In this article, we examine the geometric-quadratic (<i>GQ</i>) and quadratic-geometric (<i>QG</i>) indices for silicon carbide networks, namely <span>(text {Si}_{2}text {C}_{3} textit{-I}[p,q])</span>, <span>(text {Si}_{2}text {C}_{3} textit{-II}[p,q])</span> and <span>(text {Si}_{2}text {C}_{3} textit{-III}[p,q])</span> with the help of their respective M-polynomials. Next, we propose the idea of the <i>GQ</i>-<i>QG</i> indices-based entropy measure and compute their expressions for the above-said networks. Furthermore, the graphical representation and numerical computation of the <i>GQ</i>-<i>QG</i> indices and associated entropy measures are performed to assess their behavior. These indices and entropy measures may be helpful in predicting the physico-chemical properties and understanding the structural behavior of the considered silicon carbide networks.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 1","pages":"75 - 91"},"PeriodicalIF":2.8,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142995778","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 Preparation of a Novel Silicone Optical Adhesive with Low Hardness and High Refractive Index 新型低硬度高折射率有机硅光学胶粘剂的制备
IF 2.8 3区 材料科学
Silicon Pub Date : 2024-10-25 DOI: 10.1007/s12633-024-03183-6
Zhaoqun Pan, Shuangshuang Li, Changxin Cai
{"title":"The Preparation of a Novel Silicone Optical Adhesive with Low Hardness and High Refractive Index","authors":"Zhaoqun Pan,&nbsp;Shuangshuang Li,&nbsp;Changxin Cai","doi":"10.1007/s12633-024-03183-6","DOIUrl":"10.1007/s12633-024-03183-6","url":null,"abstract":"<div><p>Hydroxyl-terminated polydiphenyl-methylphenyl siloxane (PDPMPS-OH) was synthesized by a non-hydrolysis sol–gel condensation method, using diphenylsilanediol (DPDS) and methylphenyl dimethoxysilane (MPDMS) as the raw materials. Subsequently, the synthesized PDPMPS-OH was reacted with divinyltetramethyldisiloxane (MM<sup>vi</sup>) to produce a vinyl-terminated polydiphenyl-methylphenyl siloxane (PDPMPS-Vi) with a high refractive index of 1.580 and a long chain linear structure. The optical adhesive product (CSOA) cured by PDPMPS-Vi and a hydrogen-containing silicone resin, exhibits excellent optical performance, high reliability, and significantly enhanced tensile strength (up to 384 kPa), hardness (up to 48 O), and elongation at break (up to 237.9%), as well as a refractive index of up to 1.575. This adhesive demonstrates remarkable performance as an optical component adhesive.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 1","pages":"63 - 74"},"PeriodicalIF":2.8,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142995777","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 Inner Crucible Radius Variation on the Thermal Field and Oxygen Transport in the Melt During the Growth of Silicon by Continuous Czochralski Method 内坩埚半径变化对硅连续生长过程中熔体热场和氧输运的影响
IF 2.8 3区 材料科学
Silicon Pub Date : 2024-10-24 DOI: 10.1007/s12633-024-03184-5
Jiacheng Li, Xuekang Lv, Rongrong Hu, Salamat Ali, Gengjin Li, Jing Qi, Deyan He
{"title":"Influence of Inner Crucible Radius Variation on the Thermal Field and Oxygen Transport in the Melt During the Growth of Silicon by Continuous Czochralski Method","authors":"Jiacheng Li,&nbsp;Xuekang Lv,&nbsp;Rongrong Hu,&nbsp;Salamat Ali,&nbsp;Gengjin Li,&nbsp;Jing Qi,&nbsp;Deyan He","doi":"10.1007/s12633-024-03184-5","DOIUrl":"10.1007/s12633-024-03184-5","url":null,"abstract":"<div><p>The continuous Czochralski (CCz) method is a low-cost and high-efficiency method for the production of monocrystalline silicon. The inner crucible is an extremely important component in the CCz method. In this work, the crystal silicon rod production process with a diameter of 215.00 mm is simulated to study how the inner crucible radius influences the thermal field of the melt and the melt-crystal (m-c) interface shape with the outer crucible size remaining constant. Additionally, the effects of varying the inner crucible radius on the Von Mises stress within the crystal and the distribution of oxygen impurities in the melt are also examined. The results show that when the radius of the outer crucible is fixed, the required heater power increases slightly with the increase of the inner crucible radius. However, the convexity and deflection of the m-c interface, the Von Mises stress inside the crystal, and the oxygen impurities content at the crystal growth interface decrease with the increase of the inner crucible radius. Therefore, the larger inner crucible size is favorable for silicon crystal production using CCz. The results of this work can improve the production efficiency and quality of the silicon crystal.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 1","pages":"51 - 62"},"PeriodicalIF":2.8,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142995844","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
An Analysis of the Static-Pre-Stress Effect on the Thermal Quality Factor of a Silicon Viscothermoelastic Nano Resonator Under the Hyperbolic Two-Temperature Dual-Phase-Lag Heat Transfer 双曲双温双相滞后传热条件下静态预应力对硅粘热弹性纳米谐振器热品质因子的影响分析
IF 2.8 3区 材料科学
Silicon Pub Date : 2024-10-22 DOI: 10.1007/s12633-024-03174-7
B. M. Alotaibi, Haifa A. Al-Yousef, Alaa A. El-Bary, Hamdy M. Youssef, Norah A. M. Alsaif, Mohammed F. Alotiby, Thaqal M. Alhuzaymi
{"title":"An Analysis of the Static-Pre-Stress Effect on the Thermal Quality Factor of a Silicon Viscothermoelastic Nano Resonator Under the Hyperbolic Two-Temperature Dual-Phase-Lag Heat Transfer","authors":"B. M. Alotaibi,&nbsp;Haifa A. Al-Yousef,&nbsp;Alaa A. El-Bary,&nbsp;Hamdy M. Youssef,&nbsp;Norah A. M. Alsaif,&nbsp;Mohammed F. Alotiby,&nbsp;Thaqal M. Alhuzaymi","doi":"10.1007/s12633-024-03174-7","DOIUrl":"10.1007/s12633-024-03174-7","url":null,"abstract":"<div><p>For nanobeam resonators, it is of the utmost importance to have a solid understanding of how to tune the energy damping and thermal quality factor. The periods of thermal and mechanical relaxation are quite important when it comes to adjusting energy damping. Within the scope of this study, the novelty of this work is constructing an analytical thermal model to investigate the effects of the static pre-stress, as well as the thermal and mechanical relaxation periods, on a viscothermoelastic silicon nano resonator in the context of a hyperbolic two-temperature dual-phase-lag heat conduction model. Several factors, including the length scale, mechanical relaxation time, thermal relaxation times, static-pre-stress, and isothermal frequency, have been investigated concerning the thermal quality factor. It is possible to alter the length-scale parameters, as well as the static-pre-stress, thermal, and mechanical relaxation times, to achieve a significant increase in the thermal quality factor. The isothermal frequency is another factor that has a major impact on the thermal quality factor of the viscothermoelastic silicon nano resonator.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 1","pages":"29 - 37"},"PeriodicalIF":2.8,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142995829","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
Quantum Chemical Simulation for the Adsorption Behavior of Silicon in Water and Surface Property Study 硅在水中吸附行为的量子化学模拟及表面性质研究
IF 2.8 3区 材料科学
Silicon Pub Date : 2024-10-22 DOI: 10.1007/s12633-024-03180-9
Lin Zhu, Shicong Yang, Dandan Wu, Keqiang Xie, Kuixian Wei, Wenhui Ma
{"title":"Quantum Chemical Simulation for the Adsorption Behavior of Silicon in Water and Surface Property Study","authors":"Lin Zhu,&nbsp;Shicong Yang,&nbsp;Dandan Wu,&nbsp;Keqiang Xie,&nbsp;Kuixian Wei,&nbsp;Wenhui Ma","doi":"10.1007/s12633-024-03180-9","DOIUrl":"10.1007/s12633-024-03180-9","url":null,"abstract":"<div><p>With the rapid development of the photovoltaic industry, the demand for crystalline silicon has significantly increased. Water-based waste slurry generated from silicon wafer cutting with diamond wire is a byproduct, presenting considerable potential for reutilization. However, the presence of moisture can lead to silicon oxidation and SiO<sub>2</sub> layer formation on the surface, hindering the recovery of high-purity silicon. In this study, the first-principles was employed for investigating the adsorption property of H<sub>2</sub>O on Si (111) and Si (100) surfaces, based on density functional theory. The results indicate that H<sub>2</sub>O can spontaneously adsorb on both the (111) and (100) surfaces of Silicon, and the affinity of H<sub>2</sub>O for the Si (111) surface being stronger than the Si (100) surface. Furthermore, Mulliken charge calculations and differential electron density analysis confirm that charge transfer of H, O and Si atoms occurs during the adsorption process between Si and H<sub>2</sub>O. The Si–O bonds formed on the Si (111) surface exhibit greater covalency compared to the Si (100) surface, suggesting that the Si (111) face is more susceptible to oxidation than the Si (100) face. This study provided theoretical insight into the adsorption of silicon in water at the atomic level, which is significant for deepening the understanding of silicon's oxidation mechanisms.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 1","pages":"39 - 49"},"PeriodicalIF":2.8,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142995828","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
A Study of the Influence of Process Parameters of AP PECVD on the Mechanical Properties of Silica-like Films Deposited on Polycarbonate AP PECVD工艺参数对聚碳酸酯类二氧化硅薄膜力学性能影响的研究
IF 2.8 3区 材料科学
Silicon Pub Date : 2024-10-21 DOI: 10.1007/s12633-024-03178-3
Anastasia S. Bil, Sergei E. Alexandrov
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