Electrons in transition metal dichalcogenides stacked on opposite sides of BN of thickness d can form solids, which have no long range position order but are characterized by a finite shear modulus. The melting temperature Tm is characterized by the occurrence of unbound quantum topological defects. Tm of this solid is four orders of magnitude larger than that of previously studied electron solids in Si-MOSFETs. As the density n = n0 × 1012/cm2 is changed so that both the top and the bottom electron densities are the same, for n0 > 1.5 with d = 5 nm, a hexagonal solid is manifested experimentally by a five order of magnitude increase in Coulomb drag resistance Rdrag at room temperature. This resistance change corresponds to a four orders of magnitude better subthreshold slope, the key parameter for semiconductor device low power switching, over existing limits for MOSFETs from “Boltzmann’s tyranny.” The symmetry of the two-layer solid can be tuned by varying the density. The hexagonal lattice becomes soft at n0 ≈ 1.5. There is a further two orders of magnitude increase in Rdrag due to an increase in disorder caused by the large quantum fluctuation of the lattice position that is of 0.4 order of the lattice spacing. The subthreshold slope is improved by two more orders of magnitude. For n0 < 1.5, different phases of the solid corresponding to peaks of Rdrag of different magnitude at different gate voltages start to form. This raises the intriguing possibility of making new classes of devices with ternary and higher order systems where the different phases correspond to different logical states and not just two states of on (low resistance) and off (high resistance).
{"title":"Symmetry change of quantum electron solids in double layer MoS2","authors":"S. T. Chui, Meizhen Huang, Zefei Wu, Ning Wang","doi":"10.1063/5.0223186","DOIUrl":"https://doi.org/10.1063/5.0223186","url":null,"abstract":"Electrons in transition metal dichalcogenides stacked on opposite sides of BN of thickness d can form solids, which have no long range position order but are characterized by a finite shear modulus. The melting temperature Tm is characterized by the occurrence of unbound quantum topological defects. Tm of this solid is four orders of magnitude larger than that of previously studied electron solids in Si-MOSFETs. As the density n = n0 × 1012/cm2 is changed so that both the top and the bottom electron densities are the same, for n0 &gt; 1.5 with d = 5 nm, a hexagonal solid is manifested experimentally by a five order of magnitude increase in Coulomb drag resistance Rdrag at room temperature. This resistance change corresponds to a four orders of magnitude better subthreshold slope, the key parameter for semiconductor device low power switching, over existing limits for MOSFETs from “Boltzmann’s tyranny.” The symmetry of the two-layer solid can be tuned by varying the density. The hexagonal lattice becomes soft at n0 ≈ 1.5. There is a further two orders of magnitude increase in Rdrag due to an increase in disorder caused by the large quantum fluctuation of the lattice position that is of 0.4 order of the lattice spacing. The subthreshold slope is improved by two more orders of magnitude. For n0 &lt; 1.5, different phases of the solid corresponding to peaks of Rdrag of different magnitude at different gate voltages start to form. This raises the intriguing possibility of making new classes of devices with ternary and higher order systems where the different phases correspond to different logical states and not just two states of on (low resistance) and off (high resistance).","PeriodicalId":7619,"journal":{"name":"AIP Advances","volume":"41 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142224282","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Relativistic backward wave oscillators (RBWOs) have the characteristics of high power and high repetition rate. Reducing the magnetic field strength and the weight of the external permanent magnet (PM) is a significant development direction of RBWOs. In previous research, an X-band RBWO enclosed with a PM has achieved a power efficiency of 50%. However, the PM used in these papers requires a magnetic field magnitude of over 0.68 T, which leads to a weight exceeding 400 kg. The RBWO designed in this paper operates in coaxial TM01 mode, and the radial distance between its cathode and the surface of the slow wave structures reaches 7 mm. Under the condition of a low magnetic field, this design can provide a wide electron beam channel to avoid the rubbing of the electron beam envelope on the inner and outer conductors. Particle-in-cell simulation results have demonstrated that this RBWO achieves an output microwave power of 3 GW with a power efficiency of 50% enclosed in a PM with a magnetic field strength of 0.43 T and a weight of 74 kg.
{"title":"Design of an X-band high efficiency coaxial relativistic backward wave oscillator with permanent magnetic package","authors":"Kaiqi Yang, Fugui Zhou, Dian Zhang, Zhenxing Jin, Yujie Xiang, Tengfang Wang, Wei Zhang","doi":"10.1063/5.0223711","DOIUrl":"https://doi.org/10.1063/5.0223711","url":null,"abstract":"Relativistic backward wave oscillators (RBWOs) have the characteristics of high power and high repetition rate. Reducing the magnetic field strength and the weight of the external permanent magnet (PM) is a significant development direction of RBWOs. In previous research, an X-band RBWO enclosed with a PM has achieved a power efficiency of 50%. However, the PM used in these papers requires a magnetic field magnitude of over 0.68 T, which leads to a weight exceeding 400 kg. The RBWO designed in this paper operates in coaxial TM01 mode, and the radial distance between its cathode and the surface of the slow wave structures reaches 7 mm. Under the condition of a low magnetic field, this design can provide a wide electron beam channel to avoid the rubbing of the electron beam envelope on the inner and outer conductors. Particle-in-cell simulation results have demonstrated that this RBWO achieves an output microwave power of 3 GW with a power efficiency of 50% enclosed in a PM with a magnetic field strength of 0.43 T and a weight of 74 kg.","PeriodicalId":7619,"journal":{"name":"AIP Advances","volume":"3 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142224283","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
J. Kunc, T. Fridrišek, M. Shestopalov, J. Jo, K. Park
We studied the transport properties of graphene–insulator–metal tunneling diodes. Two sets of tunneling diodes with Ti–Cu and Cr–Au top contacts are fabricated. Transport measurements showed state-of-the-art non-linearity and a critical influence of the top metals on the dielectric strength of the tunneling barrier. X-ray photoelectron spectroscopy indicated two methods for enhancing the dielectric strength of the tunneling barrier. These are the optimized seed layers for the growth of high-quality conformal insulators and the selection of appropriate top metal layers with a small diffusion coefficient and electromigration into the Al2O3 barrier. The Cr–Au top contact provides superior characteristics to the Ti–Cu metallization. X-ray photoelectron spectroscopy showed significant diffusion of titanium during the Al2O3 growth and the formation of titanium inclusions after annealing. Chromium diffusion is slower than that of titanium, making chromium contact more suitable for the reliable operation of tunneling diodes. As a result, we demonstrate a 40% improvement in the dielectric strength of the tunneling barrier compared to state-of-the-art metal–insulator–metal diodes.
{"title":"Graphene–insulator–metal diodes: Enhanced dielectric strength of the Al2O3 barrier","authors":"J. Kunc, T. Fridrišek, M. Shestopalov, J. Jo, K. Park","doi":"10.1063/5.0223763","DOIUrl":"https://doi.org/10.1063/5.0223763","url":null,"abstract":"We studied the transport properties of graphene–insulator–metal tunneling diodes. Two sets of tunneling diodes with Ti–Cu and Cr–Au top contacts are fabricated. Transport measurements showed state-of-the-art non-linearity and a critical influence of the top metals on the dielectric strength of the tunneling barrier. X-ray photoelectron spectroscopy indicated two methods for enhancing the dielectric strength of the tunneling barrier. These are the optimized seed layers for the growth of high-quality conformal insulators and the selection of appropriate top metal layers with a small diffusion coefficient and electromigration into the Al2O3 barrier. The Cr–Au top contact provides superior characteristics to the Ti–Cu metallization. X-ray photoelectron spectroscopy showed significant diffusion of titanium during the Al2O3 growth and the formation of titanium inclusions after annealing. Chromium diffusion is slower than that of titanium, making chromium contact more suitable for the reliable operation of tunneling diodes. As a result, we demonstrate a 40% improvement in the dielectric strength of the tunneling barrier compared to state-of-the-art metal–insulator–metal diodes.","PeriodicalId":7619,"journal":{"name":"AIP Advances","volume":"61 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142185400","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pengfei Yan, Guanqi Li, Zhihao Li, Yafei Zhao, Liang He
Owing to their distinctive novel properties, topological metals hold significant promise for application in spintronics, quantum computing, and superconductivity. Using first-principle calculations, we have elucidated the unfolding band structure of 3d transition metal (3d-TM)-doped CrTe2. Notably, our investigation has revealed band crossings in Cu-doped CrTe2, forming a nodal ring near the Fermi level. Through analyzing Wannier charge centers, we have established the topological nontriviality of CrTe2 upon Cu doping. This study demonstrates a fresh platform for exploring their inherent topological properties and introduces a novel perspective on tectonic topological metals.
拓扑金属具有与众不同的新颖特性，因此在自旋电子学、量子计算和超导领域有着广阔的应用前景。通过第一原理计算，我们阐明了 3d 过渡金属（3d-TM）掺杂 CrTe2 的展开带结构。值得注意的是，我们的研究揭示了铜掺杂 CrTe2 中的能带交叉，在费米级附近形成了一个节点环。通过分析万尼尔电荷中心，我们确定了掺铜后 CrTe2 的拓扑非惰性。这项研究为探索其固有拓扑特性提供了一个全新的平台，并为构造拓扑金属引入了一个新的视角。
{"title":"Unfolding band structure and topological property of 3d transition metal doped monolayer CrTe2: A first-principle calculation","authors":"Pengfei Yan, Guanqi Li, Zhihao Li, Yafei Zhao, Liang He","doi":"10.1063/5.0225476","DOIUrl":"https://doi.org/10.1063/5.0225476","url":null,"abstract":"Owing to their distinctive novel properties, topological metals hold significant promise for application in spintronics, quantum computing, and superconductivity. Using first-principle calculations, we have elucidated the unfolding band structure of 3d transition metal (3d-TM)-doped CrTe2. Notably, our investigation has revealed band crossings in Cu-doped CrTe2, forming a nodal ring near the Fermi level. Through analyzing Wannier charge centers, we have established the topological nontriviality of CrTe2 upon Cu doping. This study demonstrates a fresh platform for exploring their inherent topological properties and introduces a novel perspective on tectonic topological metals.","PeriodicalId":7619,"journal":{"name":"AIP Advances","volume":"1 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142185410","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Weigao Wang, Yiyang Li, Yili Wan, Yu Duan, Hua An, Zhengchun Peng
Large-area imaging techniques in the short-wave infrared spectral region remain a pressing need. Organic light-emitting diodes and infrared photodetectors can be combined to form a near-infrared (NIR) to visible upconversion device, which has great potential to replace traditional infrared imaging systems. The integration of a white organic light-emitting diode (WOLED) with infrared photodetectors has become essential to realize full-color displays for its simple preparation process and high compatibility. This work has designed and optimized a WOLED to achieve stable emission with high brightness (19 470 cd m−2) and high external quantum efficiency (EQE = 18.08%) at a wide voltage range, thereby reducing chromaticity drift caused by voltage fluctuations. Moreover, photon-generated holes in the NIR-sensitive photodetector are able to inject into the WOLED for visible light emission. Consequently, we have obtained a high-performance upconversion device with a luminance on-off ratio exceeding 5 × 103 at 850 nm NIR and a high color stability over a wide range of operating voltage. Our efforts have accomplished a high-performance upconversion device from NIR to white visible light, laying the groundwork for a preliminary exploration of full-color displays.
{"title":"An upconversion device based on high-performance dual-layer white organic electroluminescent devices","authors":"Weigao Wang, Yiyang Li, Yili Wan, Yu Duan, Hua An, Zhengchun Peng","doi":"10.1063/5.0222205","DOIUrl":"https://doi.org/10.1063/5.0222205","url":null,"abstract":"Large-area imaging techniques in the short-wave infrared spectral region remain a pressing need. Organic light-emitting diodes and infrared photodetectors can be combined to form a near-infrared (NIR) to visible upconversion device, which has great potential to replace traditional infrared imaging systems. The integration of a white organic light-emitting diode (WOLED) with infrared photodetectors has become essential to realize full-color displays for its simple preparation process and high compatibility. This work has designed and optimized a WOLED to achieve stable emission with high brightness (19 470 cd m−2) and high external quantum efficiency (EQE = 18.08%) at a wide voltage range, thereby reducing chromaticity drift caused by voltage fluctuations. Moreover, photon-generated holes in the NIR-sensitive photodetector are able to inject into the WOLED for visible light emission. Consequently, we have obtained a high-performance upconversion device with a luminance on-off ratio exceeding 5 × 103 at 850 nm NIR and a high color stability over a wide range of operating voltage. Our efforts have accomplished a high-performance upconversion device from NIR to white visible light, laying the groundwork for a preliminary exploration of full-color displays.","PeriodicalId":7619,"journal":{"name":"AIP Advances","volume":"50 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142185409","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Subsurface detection using contact resonance atomic force microscopy (CR-AFM) has been well-documented and proven capable of nondestructively detecting subsurface defects at depths of hundreds of nanometers. In CR-AFM, the frequency of the contact resonance mode is often used as the actuating frequency of the probe. However, as many frequencies are available in the probe’s vibrational spectrum, each with a significant impact on the final measurement result, a focused study on frequency selection is necessary. This paper investigates contact resonance peaks through theoretical modeling and experimental verification. The peaks were categorized into two types based on their symmetry. Comparative studies were conducted on the traditionally used symmetric resonance peaks and the less-studied asymmetric resonance peaks. The results reveal the detection capability for subsurface measurements due to different peak selections, identifying the peak types most suitable for these measurements. This study demonstrates that using Fano peaks in CR-AFM can enhance subsurface imaging resolution and reduce surface damage, making it a valuable technique for detailed nanoscale analysis.
{"title":"Improved sensitivity for subsurface imaging by contact resonance atomic force microscopy using Fano peaks","authors":"Yuyang Wang, Mingyu Duan, Yuan-Liu Chen","doi":"10.1063/5.0219230","DOIUrl":"https://doi.org/10.1063/5.0219230","url":null,"abstract":"Subsurface detection using contact resonance atomic force microscopy (CR-AFM) has been well-documented and proven capable of nondestructively detecting subsurface defects at depths of hundreds of nanometers. In CR-AFM, the frequency of the contact resonance mode is often used as the actuating frequency of the probe. However, as many frequencies are available in the probe’s vibrational spectrum, each with a significant impact on the final measurement result, a focused study on frequency selection is necessary. This paper investigates contact resonance peaks through theoretical modeling and experimental verification. The peaks were categorized into two types based on their symmetry. Comparative studies were conducted on the traditionally used symmetric resonance peaks and the less-studied asymmetric resonance peaks. The results reveal the detection capability for subsurface measurements due to different peak selections, identifying the peak types most suitable for these measurements. This study demonstrates that using Fano peaks in CR-AFM can enhance subsurface imaging resolution and reduce surface damage, making it a valuable technique for detailed nanoscale analysis.","PeriodicalId":7619,"journal":{"name":"AIP Advances","volume":"12 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142185411","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Shashwath Patil, T. Sathish, Jayant Giri, Bassem F. Felemban
This study examines the effect of different infill patterns and percentages on the compressive strength attributes of carbon fiber-reinforced PETG samples printed using fused deposition modeling, employing response surface methodology. Carbon fiber-enhanced PETG (polyethylene terephthalate glycol) composites represent a cutting-edge advancement in additive manufacturing, drawing significant interest due to their impressive mechanical attributes. The experimentation involves modifying printing parameters such as the infill pattern (tri-hexagon, cubic, or line) and infill density (40%, 60%, and 80%). These parameter values were obtained through a central composite experimental design utilizing response surface methodology. The compressive strength of the 3D-printed carbon fiber-reinforced PETG specimens is assessed following ASTM D695 standards. Research indicates that increasing the density of the infill results in enhanced compressive strength. Specifically, specimens featuring an 80% infill density with a tri-hexagon pattern demonstrate a notable compressive strength of 39.16 MPa. By employing regression analysis and optimization techniques, the study predicts experimental outcomes accurately. These findings offer valuable insights into refining the manufacturing process of carbon fiber-reinforced PETG components. This advancement holds potential benefits across various engineering fields, particularly in automotive and aerospace industries, where strength and durability are essential.
{"title":"An experimental study of the impact of various infill parameters on the compressive strength of 3D printed PETG/CF","authors":"Shashwath Patil, T. Sathish, Jayant Giri, Bassem F. Felemban","doi":"10.1063/5.0212544","DOIUrl":"https://doi.org/10.1063/5.0212544","url":null,"abstract":"This study examines the effect of different infill patterns and percentages on the compressive strength attributes of carbon fiber-reinforced PETG samples printed using fused deposition modeling, employing response surface methodology. Carbon fiber-enhanced PETG (polyethylene terephthalate glycol) composites represent a cutting-edge advancement in additive manufacturing, drawing significant interest due to their impressive mechanical attributes. The experimentation involves modifying printing parameters such as the infill pattern (tri-hexagon, cubic, or line) and infill density (40%, 60%, and 80%). These parameter values were obtained through a central composite experimental design utilizing response surface methodology. The compressive strength of the 3D-printed carbon fiber-reinforced PETG specimens is assessed following ASTM D695 standards. Research indicates that increasing the density of the infill results in enhanced compressive strength. Specifically, specimens featuring an 80% infill density with a tri-hexagon pattern demonstrate a notable compressive strength of 39.16 MPa. By employing regression analysis and optimization techniques, the study predicts experimental outcomes accurately. These findings offer valuable insights into refining the manufacturing process of carbon fiber-reinforced PETG components. This advancement holds potential benefits across various engineering fields, particularly in automotive and aerospace industries, where strength and durability are essential.","PeriodicalId":7619,"journal":{"name":"AIP Advances","volume":"35 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142185412","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Muthuselvan Balasubramanian, R. Saravanan, T. Sathish, Jayant Giri, Rustem Zairov, S. M. Mozammil Hasnain, Rakhymzhan Turmanov
This study explores the transformative impact of three-dimensional printing, or additive manufacturing, in the development of bamboo-based 3D printing parts. Recently, there has been growing interest in incorporating natural fibers, such as bamboo, into polymers to enhance the structural integrity and strength of 3D-printed polymeric materials. This paper thoroughly examines the opportunities and obstacles associated with using additive manufacturing techniques to print bamboo fiber composites. This study includes an analysis of the mechanical properties, thermal properties, biodegradability, and environmental benefits of bamboo fiber composites. It also covers the processing methods and the printing parameters of bamboo fiber composites. This paper review focuses on the future prospects of bamboo fiber composites as a sustainable material in additive manufacturing based on the analysis of the existing literature and the recent research developments.
{"title":"Opportunities and challenges of bamboo fiber composites in additive manufacturing: A comprehensive review","authors":"Muthuselvan Balasubramanian, R. Saravanan, T. Sathish, Jayant Giri, Rustem Zairov, S. M. Mozammil Hasnain, Rakhymzhan Turmanov","doi":"10.1063/5.0227267","DOIUrl":"https://doi.org/10.1063/5.0227267","url":null,"abstract":"This study explores the transformative impact of three-dimensional printing, or additive manufacturing, in the development of bamboo-based 3D printing parts. Recently, there has been growing interest in incorporating natural fibers, such as bamboo, into polymers to enhance the structural integrity and strength of 3D-printed polymeric materials. This paper thoroughly examines the opportunities and obstacles associated with using additive manufacturing techniques to print bamboo fiber composites. This study includes an analysis of the mechanical properties, thermal properties, biodegradability, and environmental benefits of bamboo fiber composites. It also covers the processing methods and the printing parameters of bamboo fiber composites. This paper review focuses on the future prospects of bamboo fiber composites as a sustainable material in additive manufacturing based on the analysis of the existing literature and the recent research developments.","PeriodicalId":7619,"journal":{"name":"AIP Advances","volume":"56 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142185413","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The utilization of perovskite films as the top subcell to form a perovskite–silicon tandem solar cell has emerged as an attractive approach to achieve higher power conversion efficiency (PCE) that could surpass the Shockley–Queisser limit for single silicon junction. Despite these efforts, precisely understanding and predicting the underlying mechanism necessary for obtaining higher PCE remains a challenging task. In particular, the absorption due to back electrode reflection during calculations has often been neglected, resulting in an underestimation when comparing theoretical calculations to experimental conditions. In this study, we conduct a comprehensive investigation of perovskite–silicon tandem solar cells with considering the back electrode reflection to study the detailed influence on film quality of perovskite films, where a detailed analysis of multiple factors such as bulk and interface defects, doping levels, and carrier mobility from (Cs, FA)Pb(I, Br)3 has been conducted to unveil their effects on device performance. Our results revealed that lower bulk/interface defect concentrations and higher carrier mobility are critical factors contributing to the best device performance, where the highest PCE would reach up to 37.40%. Further comparison with experimental results also confirms the importance of employing effective methods to reduce surface/interface trap densities in order to enhance overall performance. These findings offer valuable theoretical insights for the guidance of experimental designs of perovskite–silicon tandem solar cells.
{"title":"Comprehensive device modeling and performance analysis of (Cs, FA)Pb(I, Br)3 based perovskite–silicon tandem solar cells","authors":"Zhenhui Wu, Zhaoyao Pan, Jinpeng Yang","doi":"10.1063/5.0225140","DOIUrl":"https://doi.org/10.1063/5.0225140","url":null,"abstract":"The utilization of perovskite films as the top subcell to form a perovskite–silicon tandem solar cell has emerged as an attractive approach to achieve higher power conversion efficiency (PCE) that could surpass the Shockley–Queisser limit for single silicon junction. Despite these efforts, precisely understanding and predicting the underlying mechanism necessary for obtaining higher PCE remains a challenging task. In particular, the absorption due to back electrode reflection during calculations has often been neglected, resulting in an underestimation when comparing theoretical calculations to experimental conditions. In this study, we conduct a comprehensive investigation of perovskite–silicon tandem solar cells with considering the back electrode reflection to study the detailed influence on film quality of perovskite films, where a detailed analysis of multiple factors such as bulk and interface defects, doping levels, and carrier mobility from (Cs, FA)Pb(I, Br)3 has been conducted to unveil their effects on device performance. Our results revealed that lower bulk/interface defect concentrations and higher carrier mobility are critical factors contributing to the best device performance, where the highest PCE would reach up to 37.40%. Further comparison with experimental results also confirms the importance of employing effective methods to reduce surface/interface trap densities in order to enhance overall performance. These findings offer valuable theoretical insights for the guidance of experimental designs of perovskite–silicon tandem solar cells.","PeriodicalId":7619,"journal":{"name":"AIP Advances","volume":"18 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142224437","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Maliheh Shaban Tameh, Wayne L. Gladfelter, Jason D. Goodpaster
We study the gap energy of the semiconducting oxide SnO2 through ab initio calculations including both density functional theory (DFT) and coupled cluster methods. The effectiveness of twist averaging in reducing finite-size errors is evaluated across different functionals. We report an overestimation of gap energy when applying finite-size scaling to reach the thermodynamic limit in equation-of-motion (EOM) CCSD calculations. To mitigate one-body and many-body errors, we integrate twist averaging with a post-processing correction mechanism that compares finite-size and infinite-size DFT calculations using hybrid functionals. While inspired by the Kwee, Zhang, and Krakauer approach, our method is specifically tailored to hybrid functionals for a more accurate treatment of exchange-correlation effects. Our approach ensures that the many-body interactions are accurately captured in the estimated gap for an infinite system. We introduce unique single twist angles that provide cost-effective and accurate energies compared to to full twist averaging in EOM-CCSD calculations. Applying this approach to SnO2, we calculate a fundamental gap of 3.46 eV, which closely matches the 3.59 eV gap obtained from two-photon spectroscopy experiments, demonstrating the accuracy of this method.
{"title":"Efficient method for twist-averaged coupled cluster calculation of gap energy: Bulk study of stannic oxide","authors":"Maliheh Shaban Tameh, Wayne L. Gladfelter, Jason D. Goodpaster","doi":"10.1063/5.0212542","DOIUrl":"https://doi.org/10.1063/5.0212542","url":null,"abstract":"We study the gap energy of the semiconducting oxide SnO2 through ab initio calculations including both density functional theory (DFT) and coupled cluster methods. The effectiveness of twist averaging in reducing finite-size errors is evaluated across different functionals. We report an overestimation of gap energy when applying finite-size scaling to reach the thermodynamic limit in equation-of-motion (EOM) CCSD calculations. To mitigate one-body and many-body errors, we integrate twist averaging with a post-processing correction mechanism that compares finite-size and infinite-size DFT calculations using hybrid functionals. While inspired by the Kwee, Zhang, and Krakauer approach, our method is specifically tailored to hybrid functionals for a more accurate treatment of exchange-correlation effects. Our approach ensures that the many-body interactions are accurately captured in the estimated gap for an infinite system. We introduce unique single twist angles that provide cost-effective and accurate energies compared to to full twist averaging in EOM-CCSD calculations. Applying this approach to SnO2, we calculate a fundamental gap of 3.46 eV, which closely matches the 3.59 eV gap obtained from two-photon spectroscopy experiments, demonstrating the accuracy of this method.","PeriodicalId":7619,"journal":{"name":"AIP Advances","volume":"8 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142224286","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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