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Room-Temperature CO2 Capture by a Zeolite-A Synthesized from Kaolin 高岭土合成a型沸石的室温CO2捕集性能
IF 3.3 3区 材料科学
Silicon Pub Date : 2025-05-28 DOI: 10.1007/s12633-025-03334-3
Ricardo José Chimentão, Analio Dugarte-Dugarte, Julio Colmenares-Zerpa, Doris Ruiz
{"title":"Room-Temperature CO2 Capture by a Zeolite-A Synthesized from Kaolin","authors":"Ricardo José Chimentão,&nbsp;Analio Dugarte-Dugarte,&nbsp;Julio Colmenares-Zerpa,&nbsp;Doris Ruiz","doi":"10.1007/s12633-025-03334-3","DOIUrl":"10.1007/s12633-025-03334-3","url":null,"abstract":"<div><p>CO<sub>2</sub> emissions have raised alerts worldwide due to their contribution to global warming. Thus, many efforts have been made to develop technologies to capture CO<sub>2</sub> from the atmosphere and interest in utilizing adsorbents originating from natural raw sources increasing sustainability. In this work, Zeolite-A was synthesized from Kaolin material. Kaolin was previously calcined at 650 °C to form the Metakaolin. The obtained Metakaolin was submitted to hydrothermal treatment in an aqueous solution of sodium hydroxide and treated at 60 °C for 24 h without using other sources of silica and alumina species. The materials were characterized by X-ray diffraction (XRD), <sup>27</sup>Al NMR, infrared spectroscopy (FTIR), N<sub>2</sub>-physisorption, scanning electron microscopy (SEM), transmission electron microscopy (TEM) and energy dispersive X-ray spectroscopy (EDS). The synthesized Zeolite-A material was evaluated in the CO<sub>2</sub> adsorption on a fixed bed reactor using a continuous flow system. The Yoon–Nelson model was used to predict the breakthrough behavior of CO<sub>2</sub> adsorption in a fixed bed reactor using Zeolite-A material as an adsorbent. The role of pretreatment temperature of Zeolite-A prior to the CO<sub>2</sub> adsorption capacity was accessed. Three different pre-treatment temperatures were used: 100 °C, 300 °C, and 400 °C. The Zeolite-A pretreated at 400 °C (Zeolite-A-400) exhibited the highest surface area. The CO<sub>2</sub> adsorption kinetics of the Zeolite-A materials indicated a pseudo-first-order (PFO) kinetics suggesting physical adsorption of CO<sub>2</sub> species on the Zeolite materials along with an intraparticle diffusion as the rate-controlling step of the whole adsorption process. The Yoon–Nelson rate constant (k<sub>YN</sub>) values and the time (τ) required for 50% adsorbate breakthrough offered pieces of evidence for the rationalization of the superior adsorption capacity noticed for the Zeolite-A-400 sample.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 10","pages":"2357 - 2379"},"PeriodicalIF":3.3,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145145330","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
Mesoporous Silica Synthesis: Different Precursors, Catalysts and Structure Directing Agents 介孔二氧化硅合成:不同前驱体、催化剂和结构导向剂
IF 3.3 3区 材料科学
Silicon Pub Date : 2025-05-28 DOI: 10.1007/s12633-025-03348-x
Gerardas Laurinavičius, Vilius Poškus
{"title":"Mesoporous Silica Synthesis: Different Precursors, Catalysts and Structure Directing Agents","authors":"Gerardas Laurinavičius,&nbsp;Vilius Poškus","doi":"10.1007/s12633-025-03348-x","DOIUrl":"10.1007/s12633-025-03348-x","url":null,"abstract":"<div><p>8 types of silica have been synthesized by varying silica sources, catalysts and structure directing agents. All silicas were characterized by scanning electron microscopy, nitrogen sorption–desorption analysis, thermogravimetric analysis and Fourier-transform infrared spectroscopy. Silica modified with aminopropyl groups were successfully synthesized using (3-aminopropyl) triethoxysilane as a co silica source. Pluronic P123 and cetyltrimethylammonium bromide were used as structure directing agents while the P123 removal with selected solvent extraction method was partly successful. Mesoporous silica was synthesized using tetramethyl orthosilicate as a co-silica source in almost all cases while no mesopores were visible when tetraethyl orthosilicate was used as a co-silica source. Highest surface areas were achieved for silicas synthesized with urea, P123, tetramethyl orthosilicate (420 ± 2 m<sup>2</sup>/g) and tetraethyl orthosilicate (311 ± 3 m<sup>2</sup>/g), respectively. High surface area silica was also synthesized by using tetramethyl orthosilicate, (3-aminopropyl) triethoxysilane and cetyltrimethylammonium bromide (332 ± 3 m<sup>2</sup>/g). Lowest surface areas were produced by reacting P123 and (3-aminopropyl) triethoxysilane with tetramethyl and tetraethyl orthosilicates with surface areas being 9 ± 0.4 and 2 ± 0.1 m<sup>2</sup>/g, respectively.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 10","pages":"2381 - 2391"},"PeriodicalIF":3.3,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145145369","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
Mitigating Cadmium Toxicity in Maize Through Silicon Nanoparticles: Effects on Growth, Antioxidant Activity and Metal Accumulation 纳米硅减轻镉对玉米的毒性:对玉米生长、抗氧化活性和金属积累的影响
IF 3.3 3区 材料科学
Silicon Pub Date : 2025-05-28 DOI: 10.1007/s12633-025-03317-4
Tauseef Anwar, Huma Qureshi, Tooba Kabir, Zahoor Ahmad, Ejaz Hussain Siddiqi, Naimat Ullah, Muhammad Tahir Naseem, Dunia A. Al Farraj, Abdullah Ahmed Al-Ghamdi
{"title":"Mitigating Cadmium Toxicity in Maize Through Silicon Nanoparticles: Effects on Growth, Antioxidant Activity and Metal Accumulation","authors":"Tauseef Anwar,&nbsp;Huma Qureshi,&nbsp;Tooba Kabir,&nbsp;Zahoor Ahmad,&nbsp;Ejaz Hussain Siddiqi,&nbsp;Naimat Ullah,&nbsp;Muhammad Tahir Naseem,&nbsp;Dunia A. Al Farraj,&nbsp;Abdullah Ahmed Al-Ghamdi","doi":"10.1007/s12633-025-03317-4","DOIUrl":"10.1007/s12633-025-03317-4","url":null,"abstract":"<div><p>Cadmium (Cd) contamination in agricultural soils poses a serious threat to crop productivity and food security, necessitating effective mitigation strategies. This study investigates the role of silicon nanoparticles (SiNPs) in alleviating Cd-induced stress in maize (<i>Zea mays</i> L.) under controlled greenhouse conditions. Sterilized maize seeds were sown in sand-filled pots and treated with varying SiNP concentrations (0%, 0.75%, 1.5%, 3%, and 6%) with or without Cd (30 ppm). Physiological, biochemical, and antioxidant parameters were analyzed to assess plant responses. Results demonstrated that SiNPs significantly enhanced photosynthetic pigment concentrations, with chlorophyll-a, chlorophyll-b, and carotenoids increasing by 45%, 35%, and 50%, respectively, in the 6% SiNP + 30 ppm Cd treatment. Biochemical analyses revealed improved osmotic adjustment, as indicated by higher soluble protein (6.52 mg/g FW) and proline (314.43 µmol/g FW) levels. Antioxidant enzyme activities, including superoxide dismutase, catalase, and ascorbate peroxidase, were markedly higher in SiNP-treated plants, mitigating oxidative damage. Additionally, SiNPs reduced Cd accumulation in plant tissues, suggesting a protective role in limiting metal toxicity. These findings highlight SiNPs as a promising approach for enhancing maize resilience against Cd stress, with potential applications in sustainable agriculture for improving crop health in contaminated soils.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 10","pages":"2347 - 2356"},"PeriodicalIF":3.3,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145145371","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 Computational Study of Organosulfur Adsorption on Silicon Fullerenes: Implications for Improving Environmental Safety 硅富勒烯吸附有机硫的计算研究:改善环境安全的意义
IF 3.3 3区 材料科学
Silicon Pub Date : 2025-05-26 DOI: 10.1007/s12633-025-03349-w
Kama Hosea Gobak, Saika Alamin A., Musa Runde, Karwan Wasman Qadir, Muhammad N. Abubakar
{"title":"A Computational Study of Organosulfur Adsorption on Silicon Fullerenes: Implications for Improving Environmental Safety","authors":"Kama Hosea Gobak,&nbsp;Saika Alamin A.,&nbsp;Musa Runde,&nbsp;Karwan Wasman Qadir,&nbsp;Muhammad N. Abubakar","doi":"10.1007/s12633-025-03349-w","DOIUrl":"10.1007/s12633-025-03349-w","url":null,"abstract":"<div><p>This study investigates the adsorption of dibenzothiophene (DBT) on newly tailored silicon-based fullerene materials for environmental remediation and sensing applications. DBT is a polycyclic aromatic hydrocarbon (PAH) containing sulfur, which is a common impurity present in fossil fuels, automobile emissions, natural resources, and industrial discharges. It contributes to atmospheric acidity, a pioneer of acid rain. Its high toxicity causes lung diseases that affects humans and aquatic animals. The need for its detection and removal is critical to remediating these challenges. This study employs the density functional theory (DFT) approach at the PBE0-D3/LanL2DZ computational method to evaluate the interaction of DBT on newly tailored silicon-based fullerene materials doped with Cu, Ir, and Pt (DBT-Si<sub>59</sub>Cu, DBT-Si<sub>59</sub>Ir, and DBT-Si<sub>59</sub>Pt). The adsorption energies observed ranged from -1.966 to -1.323 eV, indicating strong chemisorption of DBT on all modified silicon-based fullerenes. Si<sub>59</sub>Ir showed the strongest adsorption (-1.966 eV), followed by Si<sub>59</sub>Pt (-1.415 eV) and Si<sub>59</sub>Cu (-1.323 eV). Electronic structure analysis revealed significant charge transfer and increment in dipole moment upon DBT adsorption, with values of 10.415, 10.130, and 8.342 D for DBT-Si<sub>59</sub>Ir, DBT-Si<sub>59</sub>Pt, and DBT-Si<sub>59</sub>Cu, respectively. The HOMO–LUMO energy gaps decreased after adsorption from 0.317, 0.541and 0.461 eV in Si<sub>59</sub>Cu, Si<sub>59</sub>Ir, and Si<sub>59</sub>Pt to 0.028, 0.049, and 0.163 eV in DBT-Si<sub>59</sub>Cu, DBT-Si<sub>59</sub>Ir, and DBT-Si<sub>59</sub>Pt, respectively. This indicates enhanced reactivity. Our findings highlight the effectiveness of transition metal-doped silicon-based fullerenes in enhancing the efficiency of DBT capture. The strong adsorption characteristics and electronic properties of these materials suggest their potential as efficient adsorbents for DBT removal in environmental applications. This study introduces a novel application of silicon-based fullerenes for DBT adsorption, providing insights into their potential for future nanomaterial-based desulfurization strategies.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 10","pages":"2299 - 2312"},"PeriodicalIF":3.3,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145144981","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
Optimizing MDT Resin: The Impact of T/D Ratios and End-capping Agents on Performance 优化MDT树脂:T/D比和封端剂对性能的影响
IF 3.3 3区 材料科学
Silicon Pub Date : 2025-05-26 DOI: 10.1007/s12633-025-03341-4
Zhaoqun Pan, Shuangshuang Li, Changxin Cai
{"title":"Optimizing MDT Resin: The Impact of T/D Ratios and End-capping Agents on Performance","authors":"Zhaoqun Pan,&nbsp;Shuangshuang Li,&nbsp;Changxin Cai","doi":"10.1007/s12633-025-03341-4","DOIUrl":"10.1007/s12633-025-03341-4","url":null,"abstract":"<div><p>In this study, trimethoxyphenylsilane and methylphenyldimethoxysilane were utilized as raw materials, while hexamethyldisiloxane and divinyltetramethyldisiloxane served as capping agents. Vinylphenyl MDT resin was synthesized through two distinct processes: hydroxyl prepolymer capping and vinyl prepolymer dehydroxylation. The investigation focused on the effects of varying T/D ratios, the timing of capping agent addition, and the influence of Hexamethyldisiloxane working as end-capping agents on the mechanical properties, optical properties, and thermal stability of MDT resin. It was found that when T/D = 0.4, the elongation at break of PMDT-2 resin reached 126%. Conversely, at T/D = 0.8, the tensile strength of PMDT-4 resin achieved 5.06 MPa, with a transmittance at 450 nm of 90.8% and a 5% mass loss temperature of 437 °C. The MDT silicone resin prepared via the dehydroxylation of vinyl prepolymer exhibited enhanced control over vinyl content and viscosity. Notably, the vinyl content of PMDT-10 reached 5.33wt%, with a 5% mass loss temperature of 449.1 °C and a tensile strength of 8.52 MPa. This accomplishment has led to the development of an innovative preparation process for MDT resin. The resultant MDT resin exhibits exceptional properties, making it a promising candidate for application in electronic packaging. This advancement offers novel possibilities for material selection within this domain.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 10","pages":"2313 - 2327"},"PeriodicalIF":3.3,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145145058","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
Effect of Al2O3/SiO2 Ratio on Luminescence Properties of Sm3+ Doped Alumino Silicate Glasses Al2O3/SiO2配比对Sm3+掺杂铝硅酸盐玻璃发光性能的影响
IF 3.3 3区 材料科学
Silicon Pub Date : 2025-05-24 DOI: 10.1007/s12633-025-03336-1
Yawei Su, Zhi Hong, Rui Li, Jianhui Huang
{"title":"Effect of Al2O3/SiO2 Ratio on Luminescence Properties of Sm3+ Doped Alumino Silicate Glasses","authors":"Yawei Su,&nbsp;Zhi Hong,&nbsp;Rui Li,&nbsp;Jianhui Huang","doi":"10.1007/s12633-025-03336-1","DOIUrl":"10.1007/s12633-025-03336-1","url":null,"abstract":"<div><p>In this work, Sm<sup>3+</sup> doped strontium-magnesium aluminosilicate glasses were made by traditional melting method. The influence of the Al<sub>2</sub>O<sub>3</sub>/SiO<sub>2</sub> ratio on the luminescence properties of Sm<sup>3+</sup> ions was investigated using XRD, Raman, spectrophotometry, and Judd–Ofelt theory, respectively. As the Al<sub>2</sub>O<sub>3</sub> concentration increases, the number of Al-O bonds in the glass network also rises, significantly improving the absorption of Sm<sup>3+</sup> ions, which in turn improves their luminescent performance. Under the excitation of 405 nm, the emission peak is mainly located near 602 nm. When the Al<sub>2</sub>O<sub>3</sub>/SiO<sub>2</sub> ratio is 0.6, the glass exhibits the highest luminescence intensity. The effective bandwidth of the A<sub>0.6</sub> glass sample at the <sup>4</sup>G<sub>5/2</sub> → <sup>6</sup>H<sub>7/2</sub> transition is 18.52 nm, with an emission cross-section of 7.13 × 10⁻<sup>22</sup> cm<sup>2</sup>. The experimental results show that the glass samples have excellent orange light emission properties, and these samples have potential application prospects in the field of color development.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 10","pages":"2277 - 2285"},"PeriodicalIF":3.3,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145144820","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
Extraction of Quartz Sand to Derive Nano Silicon by Magnesiothermal Method with Different Ratio of Silica (SiO2) and Magnesium (Mg) Powder 不同比例二氧化硅与镁粉的镁热法提取石英砂制备纳米硅
IF 3.3 3区 材料科学
Silicon Pub Date : 2025-05-24 DOI: 10.1007/s12633-025-03342-3
Singgih Prabowo, Amru Daulay, Yassaroh Yassaroh, Sukmaji Indro Cahyono, Naufal Haidar Fadhil
{"title":"Extraction of Quartz Sand to Derive Nano Silicon by Magnesiothermal Method with Different Ratio of Silica (SiO2) and Magnesium (Mg) Powder","authors":"Singgih Prabowo,&nbsp;Amru Daulay,&nbsp;Yassaroh Yassaroh,&nbsp;Sukmaji Indro Cahyono,&nbsp;Naufal Haidar Fadhil","doi":"10.1007/s12633-025-03342-3","DOIUrl":"10.1007/s12633-025-03342-3","url":null,"abstract":"<div><p>Quartz sand has naturally high silica content, a potential material to be extracted into nano silicon. The applications of nano silicon are widely used in the industrial world. This research extracts nano silicon from quartz sand using the magnesiothermal method. This method is effective and efficient because it uses low temperatures compared to other methods, thus saving energy. XRD patterns of the products obtained show reflections positioned at 28.38◦, 47.24◦, 56.05◦, 69.06◦, 76.31◦ and 87.97◦ 2Θ, which are characteristic for the silicon element, as well as aspherical shape morphology observed from the SEM and TEM images. The SiO<sub>2</sub> and Mg powder mass ratio of 1:1 (sample A) resulted in silicon purity reaching 97.92%, and the mass ratio of 1:1.5 (sample B) obtained a purity of 99.44%. The surface area of sample A is higher (2568 m<sup>2</sup>g<sup>−1</sup> compared to 2146 m<sup>2</sup>g<sup>−1</sup>), and the pore size is smaller (1.87 nm compared to 2.01 nm) than sample B's. The crystallite size of sample A (21.23 nm) is similar to sample B's (20.81 nm). Mg binds oxygen from SiO<sub>2</sub>, thus splitting the SiO<sub>2</sub> into nano Si and MgO. Purification was done by adding HF and HCl to remove MgO and obtain nano Si. The peaks, shapes, and sizes shown are enough to show that the material extracted from quartz sand by the magnesiothermal method is characteristic of high-purity nano silicon.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 10","pages":"2293 - 2298"},"PeriodicalIF":3.3,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145144821","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
Modeling and Simulation of Arsenic Diffusion in monoSilicon: Insights into Doping for Photovoltaic Cells 砷在单硅中的扩散建模与模拟:对光伏电池掺杂的见解
IF 3.3 3区 材料科学
Silicon Pub Date : 2025-05-24 DOI: 10.1007/s12633-025-03346-z
Izzeddine Saouane, Beddiaf Zaidi, Abla Chaker
{"title":"Modeling and Simulation of Arsenic Diffusion in monoSilicon: Insights into Doping for Photovoltaic Cells","authors":"Izzeddine Saouane,&nbsp;Beddiaf Zaidi,&nbsp;Abla Chaker","doi":"10.1007/s12633-025-03346-z","DOIUrl":"10.1007/s12633-025-03346-z","url":null,"abstract":"<div><p>Doping in semiconductors is possible by introducing atoms into the crystal that have a different valence than the elements composing the semiconductor. Doping makes it possible to control the concentration of charges. This very important step in the manufacture of photovoltaic cells is mainly achieved through thermal diffusion. The emitter layer is produced during the diffusion doping process. In this work, modeling dopant diffusion involves numerically solving the diffusion equations that describe the variation of dopant concentration in monosilicon as a function of time and space. This approach enables the prediction of the distribution of arsenic in photovoltaic monosilicon based on diffusion parameters such as temperature, heat treatment duration, and dopant concentration.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 10","pages":"2287 - 2292"},"PeriodicalIF":3.3,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145144822","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-Hydrogen Pairs in Silicon: A DFT Study 硅中的碳氢对:DFT研究
IF 3.3 3区 材料科学
Silicon Pub Date : 2025-05-23 DOI: 10.1007/s12633-025-03339-y
Navaratnarajah Kuganathan, Efstratia Sgourou, Charalampos Londos, Alexander Chroneos
{"title":"Carbon-Hydrogen Pairs in Silicon: A DFT Study","authors":"Navaratnarajah Kuganathan,&nbsp;Efstratia Sgourou,&nbsp;Charalampos Londos,&nbsp;Alexander Chroneos","doi":"10.1007/s12633-025-03339-y","DOIUrl":"10.1007/s12633-025-03339-y","url":null,"abstract":"<div><p>Silicon (Si) is one of the basic materials in the semiconductor industry. Its properties and behaviour are characterized by the impurities and defects present in the lattice. Among the most important impurities incorporated in Si are hydrogen (H) and carbon (C). Their presence affects the quality of the material and the operation of the related devices. Therefore, it is necessary to know the reactions that both impurities participate and the properties of the C-H defects that form during the various processing stages of the devices. Here we have employed density functional theory (DFT) calculations to study the structure, electronic structure, and energetics of the carbon substitutional hydrogen pair (C<sub>s</sub>-H), the carbon interstitial hydrogen pair (C<sub>i</sub>-H), the(C<sub>s</sub>-H<sub>2</sub>) and (C<sub>i</sub>-H<sub>2</sub>) defects. The results indicate that carbon substitution is more energetically favourable than interstitial incorporation. Incorporation of a single hydrogen atom is further favoured by 0.80 eV when carbon substitution has occurred. When a single interstitial carbon is already present, hydrogen incorporation becomes exothermic. Molecular hydrogen tends to dissociate and integrate as individual hydrogen atoms rather than as a molecule in C-doped Si, enhancing hydrogen incorporation. For C-interstitials, molecular hydrogen fully dissociates, with both hydrogen atoms forming strong bonds with carbon. However, the overall extent of incorporation is similar to that of single hydrogen incorporation.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 10","pages":"2263 - 2276"},"PeriodicalIF":3.3,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s12633-025-03339-y.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145144673","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
Investigation of Vibrational Bonding Modes in Hydrogenated Silicon Thin Films Near the Amorphous-to-Nanocrystalline Transition via Argon-Diluted Silane PECVD 用氩稀释硅烷PECVD研究非晶向纳米晶过渡的氢化硅薄膜的振动键合模式
IF 3.3 3区 材料科学
Silicon Pub Date : 2025-05-23 DOI: 10.1007/s12633-025-03340-5
Rachid Amrani, Fouaz Lekoui, Frederic Pichot, Pascale Abboud, Elyes Garoudja, Amina Benalia, Walid Filali, Slimane Oussalah, Yvan Cuminal
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