The strength and nature of adsorption of imidazolium-based tetraflouroborate ionic liquid (IL) on platinum surface has been investigated via first principle-based density functional theory method. Adsorption of both IL cation and IL ion-pair as a function of increasing alkyl chain length is taken into consideration. Three different orientations of ionic liquid cations are found to be stable with higher adsorption energy noticed for the alkyl chain parallel to the platinum surface. The anions are found to stabilize the IL cation orientation where the alkyl chain is oriented perpendicular the platinum surface. These results are further corroborated by the charge transfer analysis and electron density difference maps. The significant charge transfer between the ionic liquid pair and the surface indicates electrochemical applications for systems involving electrolytes and metal surface, where electrostatic interactions play a major role. The results of this investigation can be helpful for further analysis of electrode–electrolyte systems as well as the development of force field parameters for these systems.
{"title":"Adsorption of Imidazolium-Based Ionic Liquid On Pt(111) Surface Studied Using Density Functional Theory","authors":"Arka Prava Sarkar, Sandeep K. Reddy","doi":"10.1002/adts.202400458","DOIUrl":"https://doi.org/10.1002/adts.202400458","url":null,"abstract":"The strength and nature of adsorption of imidazolium-based tetraflouroborate ionic liquid (IL) on platinum surface has been investigated via first principle-based density functional theory method. Adsorption of both IL cation and IL ion-pair as a function of increasing alkyl chain length is taken into consideration. Three different orientations of ionic liquid cations are found to be stable with higher adsorption energy noticed for the alkyl chain parallel to the platinum surface. The anions are found to stabilize the IL cation orientation where the alkyl chain is oriented perpendicular the platinum surface. These results are further corroborated by the charge transfer analysis and electron density difference maps. The significant charge transfer between the ionic liquid pair and the surface indicates electrochemical applications for systems involving electrolytes and metal surface, where electrostatic interactions play a major role. The results of this investigation can be helpful for further analysis of electrode–electrolyte systems as well as the development of force field parameters for these systems.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"23 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142556329","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Rikuo Suzuki, Antonio De Nicola, Junji Kido, Hiroyuki Matsui, Giuseppe Milano
Polyethyleneimine (PEI) can reduce work function when applied to cathode surface and to improve the drive efficiency of various organic electronic devices. Clarifying the mechanism of the work function reduction is important in developing alternative materials with higher stability. In this paper, a PEI thin film coated on a ZnO layer using all‐atom molecular dynamics simulations is analyzed. The simulations show that the entire PEI thin film induces an electrostatic potential shift of 0.30 eV, whose magnitude and sign are in good agreement with experiments. Further analysis reveals that there are two electric double layers (EDLs) at the ZnO/PEI interface and PEI/vacuum surface and that the latter plays a major role. The coil‐shell conformation of PEI at the PEI/vacuum surface forms the outer EDL and reduces the work function. At the ZnO/PEI interface, on the other hand, the coil‐shell conformation is less dominant because of the Zn‐N interaction and the inner EDL causes a small increase of the work function. This dual EDL model is different from the single EDL model for self‐assembled monolayers in that polymer conformations are essential. The report clarifies the novel polymer‐specific mechanism of work function reduction and opens up the possibility of new cathode modifiers.
{"title":"Dual Electric‐Double‐Layer Model for Work Function Reduction by Polyethyleneimine Coated on Zinc Oxide: All‐Atom Molecular Dynamics Simulations","authors":"Rikuo Suzuki, Antonio De Nicola, Junji Kido, Hiroyuki Matsui, Giuseppe Milano","doi":"10.1002/adts.202400708","DOIUrl":"https://doi.org/10.1002/adts.202400708","url":null,"abstract":"Polyethyleneimine (PEI) can reduce work function when applied to cathode surface and to improve the drive efficiency of various organic electronic devices. Clarifying the mechanism of the work function reduction is important in developing alternative materials with higher stability. In this paper, a PEI thin film coated on a ZnO layer using all‐atom molecular dynamics simulations is analyzed. The simulations show that the entire PEI thin film induces an electrostatic potential shift of 0.30 eV, whose magnitude and sign are in good agreement with experiments. Further analysis reveals that there are two electric double layers (EDLs) at the ZnO/PEI interface and PEI/vacuum surface and that the latter plays a major role. The coil‐shell conformation of PEI at the PEI/vacuum surface forms the outer EDL and reduces the work function. At the ZnO/PEI interface, on the other hand, the coil‐shell conformation is less dominant because of the Zn‐N interaction and the inner EDL causes a small increase of the work function. This dual EDL model is different from the single EDL model for self‐assembled monolayers in that polymer conformations are essential. The report clarifies the novel polymer‐specific mechanism of work function reduction and opens up the possibility of new cathode modifiers.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"105 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142541198","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Actin is highly conserved and contributes to numerous cellular activities. Profilin, one of actin binding proteins, promotes the exchange rate of nucleotide of actin, which leads to a fast elongation of actin filament. To slow down the elongation of filament, chivosazole A (ChivoA) is developed as an inhibitor of blocking actin‐profilin interaction. Intriguingly, known from the solved crystal structure, ChivoA does not bind on the interface between actin and profilin. Here, molecular dynamics (MD) simulation is used to study the possible mechanism how ChivoA inhibits actin‐profilin interaction. First, principal component analysis and representative structures comparisons reveal that the conformation of ChivoA‐bound actin is restrained at a closed state, whereas a trend toward an open state is found in profilin‐bound actin. Then, Peptide Gaussian accelerated MD shows that ChivoA limits the ability of the DNase I binding loop (D‐loop) swings and enlarges a distance between two major profilin binding regions. On the contrary, the distance between these two regions of profilin‐bound actin decreases in a clamp‐like motion mode. Finally, binding energies are calculated by molecular mechanics/poisson‐boltzmann surface area method and display that the ChivoA‐bound actin is less favorable for profilin binding.
{"title":"The Effects of Inhibitor Chivosazole A on Actin Interacting with Profilin: A Theoretical Study","authors":"Jia Liu, Lirui Lin, Li‐Yan Xu, En‐Min Li,, Geng Dong","doi":"10.1002/adts.202400533","DOIUrl":"https://doi.org/10.1002/adts.202400533","url":null,"abstract":"Actin is highly conserved and contributes to numerous cellular activities. Profilin, one of actin binding proteins, promotes the exchange rate of nucleotide of actin, which leads to a fast elongation of actin filament. To slow down the elongation of filament, chivosazole A (ChivoA) is developed as an inhibitor of blocking actin‐profilin interaction. Intriguingly, known from the solved crystal structure, ChivoA does not bind on the interface between actin and profilin. Here, molecular dynamics (MD) simulation is used to study the possible mechanism how ChivoA inhibits actin‐profilin interaction. First, principal component analysis and representative structures comparisons reveal that the conformation of ChivoA‐bound actin is restrained at a closed state, whereas a trend toward an open state is found in profilin‐bound actin. Then, Peptide Gaussian accelerated MD shows that ChivoA limits the ability of the DNase I binding loop (D‐loop) swings and enlarges a distance between two major profilin binding regions. On the contrary, the distance between these two regions of profilin‐bound actin decreases in a clamp‐like motion mode. Finally, binding energies are calculated by molecular mechanics/poisson‐boltzmann surface area method and display that the ChivoA‐bound actin is less favorable for profilin binding.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"4 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142490353","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The continuous quest of finding optimum catalysts for photo‐electrocatalytic (PEC) water splitting has been revolving around 2D ultrathin materials because of the fact of exploiting both the surface area. In this work, a threefold impact is envisaged route to enhance the activity both in terms of hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) in the emerging Zirconium Tri‐sulfides (ZrS3) based pseudo‐monolayers. Due to the unique and distinct electronic properties of the tri‐chalcogenide systems as compared to the di‐chalcogenide counterpart of Zirconium, one could afford to explore the implications of not only single‐atom functionalization and vacancy defect, but also the external strain to expedite the bifunctional catalytic activity in this promising material. Rigorous electronic structure calculations have been performed for the mentioned threefold effect on not only the band‐edge alignment, but going beyond to it by further constructing the reaction coordinate mapping corresponding to HER and OER mechanism. The repercussion of external strain in addition to the single atom functionalization and vacancy defect on the adsorption free energies of the prime intermediates of HER and OER reaction has been further correlated with the work function variation in this pseudo‐monolayer system.
由于二维超薄材料可以同时利用表面积，因此人们一直在围绕二维超薄材料寻找光电催化（PEC）水分离的最佳催化剂。在这项研究中，我们设想了一种具有三重影响的途径，以提高新出现的基于三硫化锆（ZrS3）的伪单层材料在氢进化反应（HER）和氧进化反应（OER）方面的活性。与锆的二粲化物对应物相比，三粲化物体系具有独特的电子特性，因此人们不仅可以探索单原子官能化和空位缺陷的影响，还可以探索外部应变的影响，以加速这种前景广阔的材料的双功能催化活性。针对上述三重效应，我们不仅对带边排列进行了严格的电子结构计算，还进一步构建了与 HER 和 OER 机制相对应的反应坐标图。除了单原子官能化和空位缺陷之外，外部应变对 HER 和 OER 反应主要中间产物吸附自由能的影响还与该伪单层体系的功函数变化进一步相关联。
{"title":"Threefold Impact on Reaction Coordinate Mapping of Zirconium Based Tri‐Chalcogenide Pseudo‐Monolayers as Emerging Ultrathin Catalysts for Water Splitting","authors":"Ponnappa Kechanda Prasanna, Sudip Chakraborty","doi":"10.1002/adts.202400816","DOIUrl":"https://doi.org/10.1002/adts.202400816","url":null,"abstract":"The continuous quest of finding optimum catalysts for photo‐electrocatalytic (PEC) water splitting has been revolving around 2D ultrathin materials because of the fact of exploiting both the surface area. In this work, a threefold impact is envisaged route to enhance the activity both in terms of hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) in the emerging Zirconium Tri‐sulfides (ZrS<jats:sub>3</jats:sub>) based pseudo‐monolayers. Due to the unique and distinct electronic properties of the tri‐chalcogenide systems as compared to the di‐chalcogenide counterpart of Zirconium, one could afford to explore the implications of not only single‐atom functionalization and vacancy defect, but also the external strain to expedite the bifunctional catalytic activity in this promising material. Rigorous electronic structure calculations have been performed for the mentioned threefold effect on not only the band‐edge alignment, but going beyond to it by further constructing the reaction coordinate mapping corresponding to HER and OER mechanism. The repercussion of external strain in addition to the single atom functionalization and vacancy defect on the adsorption free energies of the prime intermediates of HER and OER reaction has been further correlated with the work function variation in this pseudo‐monolayer system.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"38 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142490592","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Organic solar cells (OSC) are showing steady efficiency improvement due to the development in the materials synthesis, sophisticated characterization techniques, in‐depth understanding of materials and devices. In the recent years, bulk heterojunction OSC with a non‐fullerene acceptor /polymer acceptor shows significant enhancement in efficiency (≈19%). Efficiency of the polymer acceptor OSCs is much higher than the fullerene derivative‐based acceptors. In this work, OSC simulations are done using D18 donor and Y6 acceptor bulk heterojunction as a photoactive layer. As a first step, validity of the experimental results for ITO/PEDOT:PSS/D18:Y6/PDIN/Ag structure is done. To investigate efficiency, 2,8,15‐trifluoro‐3,9,14‐tris(heptylsulfonyl)diquinoxalino[2,3‐a:2′,3′‐c]phenazine (HATNASO2C7‐Cs) electron transport layer is validated in place of PDIN in the following device structure, ITO/PEDOT:PSS/D18:Y6/HATNASO2C7‐Cs/Ag. Energy level matching of the HATNASO2C7‐Cs is well aligned compared with PDIN at the cathode interface. Device simulation optimization are carried out for various photoactive layer, ETL and HTL condition. Highest efficiency of 20.99% is obtained for ITO/PEDOT:PSS/D18:Y6/HATNASO2C7‐Cs/Ag when the HATNASO2C7‐Cs thickness, bandgap, electron affinity, carrier mobility, and defect density is matched for ≈30 nm, ≈2.8 eV, ≈4.16 eV, ≈2 × 10−3 cm2 V−1 s−1, and 1014 cm−3 respectively. Obtained results are discussed in details and results will be helpful for preliminary understanding of the system.
{"title":"Validating the Novel Electron Transport Layer with the Use of Experimentally Studied D18:Y6 Bulk Heterojunction Solar Cell","authors":"Chandrasekar Karuppaiah, Dheebanathan Azhakanantham, Muthamizh Selvamani, Sathish Kumar Perumal, Majed A. Alotaibi, Arul Varman Kesavan","doi":"10.1002/adts.202400725","DOIUrl":"https://doi.org/10.1002/adts.202400725","url":null,"abstract":"Organic solar cells (OSC) are showing steady efficiency improvement due to the development in the materials synthesis, sophisticated characterization techniques, in‐depth understanding of materials and devices. In the recent years, bulk heterojunction OSC with a non‐fullerene acceptor /polymer acceptor shows significant enhancement in efficiency (≈19%). Efficiency of the polymer acceptor OSCs is much higher than the fullerene derivative‐based acceptors. In this work, OSC simulations are done using D18 donor and Y6 acceptor bulk heterojunction as a photoactive layer. As a first step, validity of the experimental results for ITO/PEDOT:PSS/D18:Y6/PDIN/Ag structure is done. To investigate efficiency, 2,8,15‐trifluoro‐3,9,14‐tris(heptylsulfonyl)diquinoxalino[2,3‐a:2′,3′‐c]phenazine (HATNASO2C7‐Cs) electron transport layer is validated in place of PDIN in the following device structure, ITO/PEDOT:PSS/D18:Y6/HATNASO2C7‐Cs/Ag. Energy level matching of the HATNASO2C7‐Cs is well aligned compared with PDIN at the cathode interface. Device simulation optimization are carried out for various photoactive layer, ETL and HTL condition. Highest efficiency of 20.99% is obtained for ITO/PEDOT:PSS/D18:Y6/HATNASO2C7‐Cs/Ag when the HATNASO2C7‐Cs thickness, bandgap, electron affinity, carrier mobility, and defect density is matched for ≈30 nm, ≈2.8 eV, ≈4.16 eV, ≈2 × 10<jats:sup>−3</jats:sup> cm<jats:sup>2</jats:sup> V<jats:sup>−1</jats:sup> s<jats:sup>−1</jats:sup>, and 10<jats:sup>14</jats:sup> cm<jats:sup>−3</jats:sup> respectively. Obtained results are discussed in details and results will be helpful for preliminary understanding of the system.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"8 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142487371","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this paper, a detailed analysis of the electronic structure of four-electron quantum dots is performed with finite confinement potential by a modified variational optimization approach based mainly on the quantum genetic algorithm and the Hartree-Fock-Roothaan method. For the ground and higher excited configurations, our analysis covers a range of parameters like the average energies of ground and excited states, singlet and triplet state energies, orbital energies, and two-electron Coulomb and exchange interaction energies. One-electron kinetic energy, the Coulomb potential energy between electrons and impurity, the confinement potential energy for the electrons, and the probability of finding an electron inside or outside the quantum well are also studied. The results demonstrate that both spatial confinement and the height of the potential barrier have a pronounced effect on all energies in the strong and intermediate confinement regions, but this influence weakens significantly in large dot radii. The most substantial difference between singlet and triplet energies occurs in the 1s22s2p configurations, with this difference decreasing in higher configurations. Significant increases in the 1s and 2s orbital energies are observed at the dot radii where the 2p, 3d, and 4f electrons from the outermost orbit begin to penetrate the well.
{"title":"Investigation of the Electronic Structure in GaAs/AlxGa1-xAs Quantum Dots with Four Electrons","authors":"Bekir Çakır, Yusuf Yakar, Ayhan Özmen","doi":"10.1002/adts.202400910","DOIUrl":"https://doi.org/10.1002/adts.202400910","url":null,"abstract":"In this paper, a detailed analysis of the electronic structure of four-electron quantum dots is performed with finite confinement potential by a modified variational optimization approach based mainly on the quantum genetic algorithm and the Hartree-Fock-Roothaan method. For the ground and higher excited configurations, our analysis covers a range of parameters like the average energies of ground and excited states, singlet and triplet state energies, orbital energies, and two-electron Coulomb and exchange interaction energies. One-electron kinetic energy, the Coulomb potential energy between electrons and impurity, the confinement potential energy for the electrons, and the probability of finding an electron inside or outside the quantum well are also studied. The results demonstrate that both spatial confinement and the height of the potential barrier have a pronounced effect on all energies in the strong and intermediate confinement regions, but this influence weakens significantly in large dot radii. The most substantial difference between singlet and triplet energies occurs in the 1s<sup>2</sup>2s2p configurations, with this difference decreasing in higher configurations. Significant increases in the 1s and 2s orbital energies are observed at the dot radii where the 2p, 3d, and 4f electrons from the outermost orbit begin to penetrate the well.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"33 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142451928","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Thermoelectric properties in topological insulator Bi2Se3 are explored with multifaceted strategies, i.e., hybrid functional with strain and artificial intelligence methodology. The assessment with the experimental band gap values recognizes the limitations of conventional functional and the effectiveness of screened hybrid functionals. A thorough investigation into the impact of biaxial and uniaxial strain on thermoelectric parameters uncovers distinctive behaviors in n-type and p-type Bi2Se3, providing insights into optimal strain conditions for improved performance. Furthermore, the studies on the role of topologically non-trivial surface states (TNSS) in thermoelectric properties reveal that TNSS significantly dominate electronic transport. Dual scattering time approximation elucidates the segregation of thermoelectric transport contributions from bulk and surface states, highlighting the importance of controlling the relaxation time ratio for enhanced thermoelectric performance. Additionally, the prediction of thermoelectric properties using Random Forest and Neural Networks models showcase impressive agreement with density functional theory predictions across varying temperatures, offering a powerful tool for understanding complex temperature-dependent trends in thermoelectric properties. In summary, this interdisciplinary study presents a unique approach to advancing the understanding and optimization of thermoelectric properties in Bi2Se3. It provides a comprehensive framework for tailoring material behavior for diverse thermoelectric applications.
通过多方面的策略，即带有应变的混合函数和人工智能方法，探索了拓扑绝缘体 Bi2Se3 的热电性能。通过对实验带隙值的评估，认识到了传统函数的局限性和筛选混合函数的有效性。通过深入研究双轴和单轴应变对热电参数的影响，发现了 n 型和 p 型 Bi2Se3 的独特行为，为改进性能的最佳应变条件提供了见解。此外，对拓扑非三维表面态（TNSS）在热电特性中的作用的研究表明，TNSS 在电子传输中占据重要地位。双散射时间近似阐明了体态和表面态对热电传输贡献的分离，突出了控制弛豫时间比对于提高热电性能的重要性。此外，使用随机森林和神经网络模型预测的热电性能与密度泛函理论在不同温度下的预测结果显示出惊人的一致性，为理解热电性能随温度变化的复杂趋势提供了强有力的工具。总之，这项跨学科研究提出了一种独特的方法来促进对 Bi2Se3 热电性能的理解和优化。它为各种热电应用提供了一个定制材料行为的综合框架。
{"title":"Assessment of Thermoelectric Properties of Bi2Se3: Insights from Hybrid Functional Studies, Strain Engineering, and Machine Learning Methodology","authors":"Vipin Kurian Elavunkel, Prahallad Padhan","doi":"10.1002/adts.202400670","DOIUrl":"https://doi.org/10.1002/adts.202400670","url":null,"abstract":"Thermoelectric properties in topological insulator Bi<sub>2</sub>Se<sub>3</sub> are explored with multifaceted strategies, i.e., hybrid functional with strain and artificial intelligence methodology. The assessment with the experimental band gap values recognizes the limitations of conventional functional and the effectiveness of screened hybrid functionals. A thorough investigation into the impact of biaxial and uniaxial strain on thermoelectric parameters uncovers distinctive behaviors in n-type and p-type Bi<sub>2</sub>Se<sub>3</sub>, providing insights into optimal strain conditions for improved performance. Furthermore, the studies on the role of topologically non-trivial surface states (TNSS) in thermoelectric properties reveal that TNSS significantly dominate electronic transport. Dual scattering time approximation elucidates the segregation of thermoelectric transport contributions from bulk and surface states, highlighting the importance of controlling the relaxation time ratio for enhanced thermoelectric performance. Additionally, the prediction of thermoelectric properties using Random Forest and Neural Networks models showcase impressive agreement with density functional theory predictions across varying temperatures, offering a powerful tool for understanding complex temperature-dependent trends in thermoelectric properties. In summary, this interdisciplinary study presents a unique approach to advancing the understanding and optimization of thermoelectric properties in Bi<sub>2</sub>Se<sub>3</sub>. It provides a comprehensive framework for tailoring material behavior for diverse thermoelectric applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"34 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142451929","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A metamaterial absorber with broadband and high absorption based on a metal–dielectric disc–ring structure is proposed. The finite difference time domain (FDTD) method is used to analyze the absorption performance of the absorber. The results show that the absorption of the proposed absorber is more than 90% in the band range from 1500 to 4000 nm with an absorption bandwidth of 2500 nm. The absorber has polarization-insensitive properties due to the high symmetry of the structure. In addition, the absorber has large angle absorption characteristics with average absorptions of 92% and 82% at an incidence angle of 60° in TM and TE modes. The surface plasmon resonance (SPR), localized surface plasmon resonance (LSPR) at the metal interface, and cavity resonance between the circular slits work in synergy to enhance the absorption and broaden the absorption bandwidth. The proposed absorber has a simple structure, easily accessible material, and excellent performance with potential applications in infrared detection, imaging, and other fields.
{"title":"Design of Broadband Metamaterial Absorbers in the Near-Infrared Region","authors":"Xiu Li, Shen-bing Wu, Yang Wang, Yan-li Hu","doi":"10.1002/adts.202400839","DOIUrl":"https://doi.org/10.1002/adts.202400839","url":null,"abstract":"A metamaterial absorber with broadband and high absorption based on a metal–dielectric disc–ring structure is proposed. The finite difference time domain (FDTD) method is used to analyze the absorption performance of the absorber. The results show that the absorption of the proposed absorber is more than 90% in the band range from 1500 to 4000 nm with an absorption bandwidth of 2500 nm. The absorber has polarization-insensitive properties due to the high symmetry of the structure. In addition, the absorber has large angle absorption characteristics with average absorptions of 92% and 82% at an incidence angle of 60° in TM and TE modes. The surface plasmon resonance (SPR), localized surface plasmon resonance (LSPR) at the metal interface, and cavity resonance between the circular slits work in synergy to enhance the absorption and broaden the absorption bandwidth. The proposed absorber has a simple structure, easily accessible material, and excellent performance with potential applications in infrared detection, imaging, and other fields.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142448460","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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