Materials Science in Semiconductor Processing最新文献_第5页

Internal defect depths prediction technique by combining light-scattering imaging and machine learning 光散射成像与机器学习相结合的内部缺陷深度预测技术

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-04-22 DOI: 10.1016/j.mssp.2025.109587

Daichi Yamaura, Yoshitaro Sakata, Nao Terasaki

{"title":"Internal defect depths prediction technique by combining light-scattering imaging and machine learning","authors":"Daichi Yamaura, Yoshitaro Sakata, Nao Terasaki","doi":"10.1016/j.mssp.2025.109587","DOIUrl":"10.1016/j.mssp.2025.109587","url":null,"abstract":"<div><div>Fine polishing is crucial for achieving nano-scale flatness in high-performance wafers. With increasing demand for high-precision processes, the emergence of latent flaws during polishing has become a significant challenge. Detecting latent flaws is crucial; however, acquiring precise depth information regarding these defects is equally essential to determine the appropriate removal allowance. This study focuses on developing a technique for estimating the depth of latent flaws in glass substrates from a single light-scattering image by integrating optical observations with either filter processing or deep learning techniques. Defects were introduced into a glass substrate through laser processing and then observed using the light-scattering method at various focal points. The data from these observations were used to develop two defect depth prediction models based on different theories. The models based on filtering techniques lack versatility; however, they offer the advantage of being straightforward to interpret and explain. In contrast, models based on deep learning exhibit high versatility and hold the potential for improved accuracy as additional data is acquired. Our approach enables highly sensitive and efficient analysis of latent flaw depths, contributing to improving precision and reliability in the semiconductor manufacturing industry.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"194 ","pages":"Article 109587"},"PeriodicalIF":4.2,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143860587","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

An ab initio approach to understand the structural, mechanical, thermophysical, electronic, and optical properties of topological insulators AMg2Bi2 (A = Ca, Yb) 了解拓扑绝缘体 AMg2Bi2（A = Ca、Yb）的结构、机械、热物理、电子和光学特性的 ab initio 方法

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-04-21 DOI: 10.1016/j.mssp.2025.109570

Md. Thouhidur Rashid , B. Rahman Rano , Suptajoy Barua , Ishtiaque M. Syed , S.H. Naqib

{"title":"An ab initio approach to understand the structural, mechanical, thermophysical, electronic, and optical properties of topological insulators AMg2Bi2 (A = Ca, Yb)","authors":"Md. Thouhidur Rashid , B. Rahman Rano , Suptajoy Barua , Ishtiaque M. Syed , S.H. Naqib","doi":"10.1016/j.mssp.2025.109570","DOIUrl":"10.1016/j.mssp.2025.109570","url":null,"abstract":"<div><div>The exceptional thermoelectric and magnetic properties exhibited by thermoelectric materials are widely recognized. In contrast, the recent discovery of non-trivial topological phases in several thermoelectric materials, such as AMg<sub>2</sub>Bi<sub>2</sub> (A = Ca, Yb), has introduced novel avenues for further research. AMg<sub>2</sub>Bi<sub>2</sub> is a strong Z<sub>2</sub> topological insulator due to its narrow band gap and topological surface electronic states. By employing the generalized gradient approximation (GGA) within the density functional theory (DFT), we have thoroughly investigated the mechanical, electronic, optical, and elastic characteristics of AMg<sub>2</sub>Bi<sub>2</sub>. The result indicates that the substance is soft, brittle, mechanically stable, and moderately machinable. Furthermore, the results indicate that a considerable quantity of covalent and metallic bonding is present in the crystal structure. A relatively low Debye temperature implies that the substance being studied is soft and has weakly bonded atoms. In the presence of spin-orbit coupling (SOC), electronic band structure calculations reveal the characteristics of topological insulators with a Dirac cone and band inversion observed at the Γ-point. Additionally, the optical properties of AMg<sub>2</sub>Bi<sub>2</sub> at different photon energies are investigated. AMg<sub>2</sub>Bi<sub>2</sub> exhibits a significant refractive index in the visible spectrum. Both compounds are very capable of effectively absorbing low-energy UV light. However, they exhibit exceptional reflective properties when exposed to high-energy UV radiation. All of these optical properties can be used in optoelectronic device applications.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"194 ","pages":"Article 109570"},"PeriodicalIF":4.2,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143851888","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Exploring the interaction mechanisms between oxygen plasma and silicon carbide for non-defect oxidation 探索氧等离子体与碳化硅无缺陷氧化的相互作用机制

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-04-21 DOI: 10.1016/j.mssp.2025.109586

Junting Li , Pengfei Shi , Yiqin Huang , Xingde Zhong , Zhihuang He , Huajie Xu , Chen Xiao , Jingxiang Xu , Yang Wang

{"title":"Exploring the interaction mechanisms between oxygen plasma and silicon carbide for non-defect oxidation","authors":"Junting Li , Pengfei Shi , Yiqin Huang , Xingde Zhong , Zhihuang He , Huajie Xu , Chen Xiao , Jingxiang Xu , Yang Wang","doi":"10.1016/j.mssp.2025.109586","DOIUrl":"10.1016/j.mssp.2025.109586","url":null,"abstract":"<div><div>Understanding the energy-dependent plasma oxidation mechanism of 4H-SiC is crucial for advancing the development of high-performance devices. However, due to the lack of <em>in-situ</em> characterization techniques and the limitations in precisely controlling the plasma energy during experiments, the reaction mechanism between 4H-SiC and the oxygen plasma at the atomic scale remains unclear. This paper investigates the energy-dependent plasma oxidation mechanism of 4H-SiC using reactive molecular dynamics simulations, revealing four distinct oxidation regimes as the energy increases. In regime I (below 1.2 eV), only Si-O terminals formed on the SiC surface. In regime II (1.2 eV–4.7 eV), carbon is removed as a gaseous product, while silica-like Si-O-Si groups are formed on the surface. In regime III (4.7 eV–30 eV), the Si-O-Si groups begin to be etched, although the number of etched Si-O-Si groups are less than the generated ones, allowing the silica to be retained. Finally, in regime IV (>30 eV), oxygen atoms are implanted in the subsurface of the slab, leading to significant displacement damage. These findings contribute to a further understanding of the plasma oxidation mechanism of SiC and provide scientific guidance for optimizing the plasma oxidation process.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"194 ","pages":"Article 109586"},"PeriodicalIF":4.2,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143851890","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Improved SnO2 modified TiO2 as anode material for lithium-ion battery: Cyclic stability and electrochemical lithiation study 改进的 SnO2 改性 TiO2 作为锂离子电池的负极材料：循环稳定性和电化学锂化研究

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-04-21 DOI: 10.1016/j.mssp.2025.109569

Cheng-Hsun Ho , Cheng-Yo Tsai , Jow-Lay Huang , Chia-Chin Chang , Dipti R. Sahu , Yu-Min Shen

{"title":"Improved SnO2 modified TiO2 as anode material for lithium-ion battery: Cyclic stability and electrochemical lithiation study","authors":"Cheng-Hsun Ho , Cheng-Yo Tsai , Jow-Lay Huang , Chia-Chin Chang , Dipti R. Sahu , Yu-Min Shen","doi":"10.1016/j.mssp.2025.109569","DOIUrl":"10.1016/j.mssp.2025.109569","url":null,"abstract":"<div><div>The anode material has a remarkable effect on the overall performance of the Lithium-ion battery. In this study SnO<sub>2</sub> modified TiO<sub>2</sub> (SnO<sub>2</sub>@TiO<sub>2</sub>) composite as anode material was synthesized using simple and cost effective hydrothermal and chemical bath deposition method. This work improves the electrochemical performance of TiO<sub>2</sub> through structural nanostructuring and combination with high-capacity SnO<sub>2</sub>. X-ray photoelectron spectroscopy (XPS) confirmed the successful modification of TiO<sub>2</sub> with Sn<sup>4+</sup>. Electrochemical tests demonstrated that sample annealed at 500 °C (ST-500 °C) exhibited the best performance among all samples. At a low charge/discharge rate (0.1 C), its initial delithiation capacity reached 422.7 mAh/g, a significant improvement compared to 271.1 mAh/g for pristine TiO<sub>2</sub>. Additionally, ST-500 °C achieved an initial Coulombic efficiency of 62.3 % and retained 79.8 % of its capacity after 100 cycles. After high-current cycling, the capacity recovery rate was as high as 90.3 % when returned to a 0.1 C rate. These results indicate that SnO<sub>2</sub>@TiO<sub>2</sub> demonstrates excellent cycling stability and rate performance. Pre-lithiation with appropriate pre-lithiation parameters (1.0 V and 5 h) significantly enhances the battery's performance and cycling life.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"194 ","pages":"Article 109569"},"PeriodicalIF":4.2,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143851889","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Boosting photocatalytic activity of Z-scheme CeO2/CuMn2O4 nanocomposites 提高z型CeO2/CuMn2O4纳米复合材料的光催化活性

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-04-21 DOI: 10.1016/j.mssp.2025.109595

Tingting Han , Yan Guo , Jianyu Xing , Yuefa Jia

{"title":"Boosting photocatalytic activity of Z-scheme CeO2/CuMn2O4 nanocomposites","authors":"Tingting Han , Yan Guo , Jianyu Xing , Yuefa Jia","doi":"10.1016/j.mssp.2025.109595","DOIUrl":"10.1016/j.mssp.2025.109595","url":null,"abstract":"<div><div>Spinel CuMn<sub>2</sub>O<sub>4</sub> with a narrow band gap has captivated much attention in the field of photocatalysis; however, the severe photogenerated charge carrier recombination has limited its catalytic performance. Herein, CeO<sub>2</sub>/CuMn<sub>2</sub>O<sub>4</sub> nanocomposites with different mass ratios of CeO<sub>2</sub> were synthesized by hydrothermal approach. Remarkably, 40 %CeO<sub>2</sub>/CuMn<sub>2</sub>O<sub>4</sub> nanocomposites exhibited the optimal photocatalytic activity with the degradation efficiency of tetracycline hydrochloride (TCH) solution up to 95.71 % under visible light illumination, which is 1.8 times than that of undecorated CuMn<sub>2</sub>O<sub>4</sub>. The formation of Z-scheme CeO<sub>2</sub>/CuMn<sub>2</sub>O<sub>4</sub> nanocomposites essentially contribute to the enhanced TCH degradation activity via promoting the transfer of photoinduced charge carrier. The trapping experiments proved that·O<sub>2</sub><sup>−</sup> is the major reactive species for the CeO<sub>2</sub>/CuMn<sub>2</sub>O<sub>4</sub> photocatalytic system. In addition, CeO<sub>2</sub>/CuMn<sub>2</sub>O<sub>4</sub> nanocomposites also presented excellent photocatalytic activity toward CO<sub>2</sub> reduction, while the CO evolution rate over 40 %CeO<sub>2</sub>/CuMn<sub>2</sub>O<sub>4</sub> nanocomposites was 2.6-fold enhancements compared with pure CuMn<sub>2</sub>O<sub>4</sub>. This study offers a promising motivation for ameliorating the photocatalytic activity of CuMn<sub>2</sub>O<sub>4</sub> to apply in wastewater purification and CO<sub>2</sub> conversion.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"194 ","pages":"Article 109595"},"PeriodicalIF":4.2,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854402","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

ZIF-8@aminopropyl-functionalized magnesium phyllosilicate/carbon nanotubes composite for sensitive electrochemical detection of bisphenol a in real samples ZIF-8@aminopropyl-functionalized叶状硅酸镁/碳纳米管复合材料对实际样品中双酚a的灵敏电化学检测

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-04-20 DOI: 10.1016/j.mssp.2025.109594

Yu Xie , Jiawen Yin , Wei Zhou , Le Wang , Fei Deng , Xiuguang Yi , Qiaohui Guo , Kalle Salminen , Jianjun Sun , Limin Liu

{"title":"ZIF-8@aminopropyl-functionalized magnesium phyllosilicate/carbon nanotubes composite for sensitive electrochemical detection of bisphenol a in real samples","authors":"Yu Xie , Jiawen Yin , Wei Zhou , Le Wang , Fei Deng , Xiuguang Yi , Qiaohui Guo , Kalle Salminen , Jianjun Sun , Limin Liu","doi":"10.1016/j.mssp.2025.109594","DOIUrl":"10.1016/j.mssp.2025.109594","url":null,"abstract":"<div><div>Bisphenol A (BPA) is widely employed in the production of plastic bottles and food packaging. However, excessive BPA poses significant environmental and biological risks, highlighting the importance of sensitive detection methods. Herein, a novel ternary composite material was prepared using aminopropyl-functionalized magnesium phyllosilicate (AMP), metal-organic frameworks (MOFs) of zeolitic imidazolate framework-8 (ZIF-8) and multi-walled carbon nanotubes (MWCNTs) through a two-step synthesis approach. This material was applied to the sensitive electrochemical detection of BPA by directly oxidizing the target molecule at the modified electrode. The utilization of AMP, which suffers from poor aqueous stability, was realized by combining it with ZIF-8. The introduction of MWCNTs improved the conductivity of ZIF-8@AMP, thereby enhancing the detection performance of the ZIF-8@AMP/MWCNTs modified electrode. Given the high specific surface area, strong electron conductivity and excellent stability of ZIF-8@AMP/MWCNTs composites, BPA was detected with the linear range (0.04–46.9 μM) and the low limit of detection (LOD, 3.2 nM). Moreover, the sensor can detect BPA sensitively in tap water, lake water and milk with recoveries of 91.9–104.8 %. In addition, this sensor also exhibits good reproducibility, stability and selectivity, firstly providing a new method for the detection of BPA.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"194 ","pages":"Article 109594"},"PeriodicalIF":4.2,"publicationDate":"2025-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850056","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Impact of metal doping on the electrical and optical properties of AgI2 QDs: A DFT study 金属掺杂对ag2qds电学和光学性质的影响：DFT研究

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-04-20 DOI: 10.1016/j.mssp.2025.109584

Somayeh Khanjani, Ebrahim Mohammadi-Manesh, Nader Ahmadvand

{"title":"Impact of metal doping on the electrical and optical properties of AgI2 QDs: A DFT study","authors":"Somayeh Khanjani, Ebrahim Mohammadi-Manesh, Nader Ahmadvand","doi":"10.1016/j.mssp.2025.109584","DOIUrl":"10.1016/j.mssp.2025.109584","url":null,"abstract":"<div><div>This study investigates the electronic conductivity tensor (ECT) of silver iodide (AgI<sub>2</sub>) quantum dots (QDs) and the impact of metal impurities (Cu, Ni, Zn) on their optoelectronic properties, utilizing density functional theory (DFT) and the Kubo-Greenwood formalism. Pristine AgI<sub>2</sub> exhibits a calculated band gap of 2.2 eV and an Ag-I bond length of 2.83 Å, demonstrating anisotropic electrical conductivity. Singularities in the imaginary part of the ECT at 4.3 and 5 eV indicate resonant responses to specific frequencies, potentially enhancing optical conductivity as well as absorption and emission. The incorporation of Cu as Ag<sub>Cu</sub>I<sub>2</sub> results in a modified ECT spectrum with peak shifts and increased imaginary components, suggesting improved optical conductivity and sensitivity to electric fields, which is beneficial for optical sensor applications. Furthermore, doping with Ni and Zn was also explored. Bond lengths for Ag-Ni, I-Ni, Ag-Zn, and I-Zn are 3.19 Å, 2.98 Å, 3.18 Å, and 3.09 Å, respectively, while band gaps for Ag<sub>Ni</sub>I<sub>2</sub> and Ag<sub>Zn</sub>I<sub>2</sub> are 1.49 eV and 1.68 eV, respectively, which are lower compared to AgI<sub>2</sub>. Ag<sub>Ni</sub>I<sub>2</sub> and Ag<sub>Zn</sub>I<sub>2</sub> exhibited enhanced ECT, with Ag<sub>Zn</sub>I<sub>2</sub> showing the most significant improvement in tensor elements. Overall, the findings highlight the significant tunability of AgI<sub>2</sub> QD optoelectronic properties through impurity engineering, providing pathways for tailoring materials for specific applications in optoelectronics and solar energy.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"194 ","pages":"Article 109584"},"PeriodicalIF":4.2,"publicationDate":"2025-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850057","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Demonstration of thermoelectrically cooled MWIR InAs/GaSb focal plane arrays 热电冷却MWIR InAs/GaSb焦平面阵列的演示

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-04-19 DOI: 10.1016/j.mssp.2025.109573

Agata Jasik, Krzysztof Czuba, Paweł Kozłowski, Iwona Sankowska, Marta Różycka, Maciej Fokt, Krzysztof Chmielewski, Ewa Papis-Polakowska, Adam Łaszcz, Joanna Branas, Krzysztof Hejduk, Krzysztof Bracha, Marek Wzorek, Adam Korczyc, Kazimierz Regiński

引用次数: 0

Effect of thermal treatments on forming-free resistive switching behaviors of sol-gel-derived Nd2Zr2O7 thin films in metal/insulator/metal structures 热处理对溶胶-凝胶Nd2Zr2O7薄膜在金属/绝缘体/金属结构中无形成电阻开关行为的影响

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-04-19 DOI: 10.1016/j.mssp.2025.109591

Chiao-Chu Shen, Cheng-Liang Huang

{"title":"Effect of thermal treatments on forming-free resistive switching behaviors of sol-gel-derived Nd2Zr2O7 thin films in metal/insulator/metal structures","authors":"Chiao-Chu Shen, Cheng-Liang Huang","doi":"10.1016/j.mssp.2025.109591","DOIUrl":"10.1016/j.mssp.2025.109591","url":null,"abstract":"<div><div>Sol-gel-derived Nd<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> (NZO)-based metal/insulator/metal (MIM) structures were investigated for Resistive Random-Access Memory (RRAM) applications. All devices exhibited forming-free bipolar resistive switching (RS) behavior, with the switching properties primarily governed by oxygen vacancy concentrations, which can be optimized through the thermal treatment. The self-formed thin AlO<sub>x</sub> interface layer between the Al and NZO film prevents the out-diffusion of oxygen ions and acts as an oxygen storage layer, enhancing the RS properties of the devices. A 300°C-annealed single-layered sample can operate for up to 1348 cycles with a high R<sub>on</sub>/R<sub>off</sub> ratio of ∼10<sup>3</sup> under an operation set/reset voltage of −2.47/0.55 V. It also demonstrates a retention time exceeding 10<sup>4</sup> s at both room temperature and 85 °C, indicating significant potential for RRAM applications. However, post-metal annealing degrades the RS properties of the sample due to the formation of a thicker AlO<sub>x</sub> interface layer.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"194 ","pages":"Article 109591"},"PeriodicalIF":4.2,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850055","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Ab-initio study of the influence of pressure on the electronic, optical and thermodynamic properties of SrGd2O4 spinel 压力对SrGd2O4尖晶石电子、光学和热力学性质影响的Ab-initio研究

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-04-18 DOI: 10.1016/j.mssp.2025.109585

F.Z. Rachid , A. Bouhmouche , R. Moubah , B. Rabi , Z. Yamkane , A. Hasnaoui , H. Lassri

{"title":"Ab-initio study of the influence of pressure on the electronic, optical and thermodynamic properties of SrGd2O4 spinel","authors":"F.Z. Rachid , A. Bouhmouche , R. Moubah , B. Rabi , Z. Yamkane , A. Hasnaoui , H. Lassri","doi":"10.1016/j.mssp.2025.109585","DOIUrl":"10.1016/j.mssp.2025.109585","url":null,"abstract":"<div><div>This study uses DFT calculations to investigate the effects of pressure on the electronic, optical, and thermodynamic properties of SrGd<sub>2</sub>O<sub>4</sub>. The pressure reduces the band gap energy of SrGd<sub>2</sub>O<sub>4</sub> from 4.41 eV at 0Pa to 2.23 eV at 35 GPa, highlighting significant changes in its optoelectronic properties. Moreover, as pressure increases to 35 GPa, significant changes are observed in the imaginary part of the dielectric tensor, which doubles from 1.02 to 3.92 at 4.3 eV, indicating enhanced light absorption. The optical conductivity rises from 680 to 2800 (Ω cm)<sup>−1</sup>, and the absorption coefficient increases from 12 to 42 × 10<sup>4</sup>/cm. The complex refractive index also varies from 2 to 2.6. Reflectivity improves from 0.12 to 0.21 at 4.2 eV. These findings illustrate the potential for fine-tuning the optical properties of the material through pressure, offering valuable insights for applications in photonics and optoelectronics. Thermodynamically, as pressure is applied, the crystal lattice of the material is compressed, which alter the vibrational modes of the atoms. This compression often leads to an increase in the vibrational frequencies of the phonons, leading the specific heat capacity peak to shift to higher temperatures (from 120 K at 0Pa to 170 K at 36 GPa).</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"194 ","pages":"Article 109585"},"PeriodicalIF":4.2,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848459","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0