Inspired by the local resonance mechanism, a resonant periodic structure (RS) constructed by an array of periodic floating oscillators is proposed for enhancing surface water wave attenuation. A hybrid frequency domain method is introduced for solving the linear or nonlinear initial-boundary value mixing problem. The numerical results show that the RS has a superior suppression effect on the propagation of waves in comparison with the Bragg periodic structure (BS) of the same scale. The incoming waves across the spectrum are substantially reduced by RS through the inverse propagation of radiation waves induced by the wave-driven oscillators. Furthermore, to achieve a better attenuation effect, a nonlinear resonant periodic structure which the periodic oscillators are integrated with the nonlinear stiffness mechanism (NSM) is proposed based on the idea of reducing equivalent stiffness. The motions of oscillators are regulated by the NSM, and the attenuation effect is further improved due to the modified radiation wave. The concept and results presented herein may provide forward-looking technical guidance for future coastal protection.
{"title":"Resonant periodic structures for strong attenuation of surface water wave","authors":"Haicheng Zhang, Huaqing Jin, Siming Zheng, Daolin Xu","doi":"10.1063/5.0180496","DOIUrl":"https://doi.org/10.1063/5.0180496","url":null,"abstract":"Inspired by the local resonance mechanism, a resonant periodic structure (RS) constructed by an array of periodic floating oscillators is proposed for enhancing surface water wave attenuation. A hybrid frequency domain method is introduced for solving the linear or nonlinear initial-boundary value mixing problem. The numerical results show that the RS has a superior suppression effect on the propagation of waves in comparison with the Bragg periodic structure (BS) of the same scale. The incoming waves across the spectrum are substantially reduced by RS through the inverse propagation of radiation waves induced by the wave-driven oscillators. Furthermore, to achieve a better attenuation effect, a nonlinear resonant periodic structure which the periodic oscillators are integrated with the nonlinear stiffness mechanism (NSM) is proposed based on the idea of reducing equivalent stiffness. The motions of oscillators are regulated by the NSM, and the attenuation effect is further improved due to the modified radiation wave. The concept and results presented herein may provide forward-looking technical guidance for future coastal protection.","PeriodicalId":15088,"journal":{"name":"Journal of Applied Physics","volume":"1 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139105242","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Yuchao Hua, Lingai Luo, Steven Le Corre, Yilin Fan
Thermal issue has been regarded as one of the bottlenecks for GaN high-electron-mobility transistor (HEMT) performance and reliability, which highlights the importance of accurate thermal modeling. In the present work, we propose a GP (Gaussian process)-resistor–capacitor compact thermal model integrated with the ensemble Kalman filter (EnKF) to handle the nonlinear problems attributed to the temperature-dependent properties of GaN HEMTs under large-signal working conditions. The GP predictor is employed for the nonlinear correction term, with strong ability and extendibility to characterize various temperature-dependent relations resulting from different design configurations and materials. The model is identified via the EnKFs by inputting a sequence of channel temperature oscillations induced by imposing a large-signal continuous wave heating source to the device. Furthermore, an adaptation mode is devised for the in situ and timely update of the model parameters to adapt to the thermal variability of GaN devices, avoiding storing a large amount of historical data and repeated offline regressions. The validation of our modeling scheme is conducted through the case study on GaN-on-SiC HEMT’s detailed 3D finite element method simulations.
{"title":"Nonlinear compact thermal modeling of self-adaptability for GaN high-electron-mobility-transistors using Gaussian process predictor and ensemble Kalman filter","authors":"Yuchao Hua, Lingai Luo, Steven Le Corre, Yilin Fan","doi":"10.1063/5.0180835","DOIUrl":"https://doi.org/10.1063/5.0180835","url":null,"abstract":"Thermal issue has been regarded as one of the bottlenecks for GaN high-electron-mobility transistor (HEMT) performance and reliability, which highlights the importance of accurate thermal modeling. In the present work, we propose a GP (Gaussian process)-resistor–capacitor compact thermal model integrated with the ensemble Kalman filter (EnKF) to handle the nonlinear problems attributed to the temperature-dependent properties of GaN HEMTs under large-signal working conditions. The GP predictor is employed for the nonlinear correction term, with strong ability and extendibility to characterize various temperature-dependent relations resulting from different design configurations and materials. The model is identified via the EnKFs by inputting a sequence of channel temperature oscillations induced by imposing a large-signal continuous wave heating source to the device. Furthermore, an adaptation mode is devised for the in situ and timely update of the model parameters to adapt to the thermal variability of GaN devices, avoiding storing a large amount of historical data and repeated offline regressions. The validation of our modeling scheme is conducted through the case study on GaN-on-SiC HEMT’s detailed 3D finite element method simulations.","PeriodicalId":15088,"journal":{"name":"Journal of Applied Physics","volume":"3 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139105418","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Y. H. G. Lin, H. W. Wan, L. B. Young, K. H. Lai, J. Liu, Y. T. Cheng, J. Kwo, M. Hong
We have attained low leakage current, low interfacial traps, and low border traps by effectively passivating both p- and n-In0.53Ga0.47As (InGaAs) surfaces using the same gate dielectrics of ultra-high-vacuum deposited Al2O3/Y2O3. Gate leakage currents below 2 × 10−7 A/cm2 at gate fields of ±4 MV/cm were obtained after 800 °C rapid thermal annealing, demonstrating the intactness of the interface and heterostructure. Negligibly small frequency dispersions in the capacitance–voltage (C–V) characteristics of p- and n-type metal-oxide-semiconductor capacitors (MOSCAPs) were obtained from accumulation, flatband, to depletion as measured from 300 K to 77 K, indicative of low border and interfacial trap density; the C–V frequency dispersions in the accumulation region are 1.5%/dec (300 K) and 0.19%/dec (77 K) for p-InGaAs, and 2.2%/dec (300 K) and 0.97%/dec (77 K) for n-InGaAs. Very low interfacial trap densities (Dit's) of (1.7–3.2) × 1011 eV−1cm−2 and (6.7–8.5) × 1010 eV−1cm−2, as extracted from the conductance method, were achieved on p- and n-InGaAs MOSCAPs, respectively.
{"title":"Effective passivation of p- and n-type In0.53Ga0.47As in achieving low leakage current, low interfacial traps, and low border traps","authors":"Y. H. G. Lin, H. W. Wan, L. B. Young, K. H. Lai, J. Liu, Y. T. Cheng, J. Kwo, M. Hong","doi":"10.1063/5.0174575","DOIUrl":"https://doi.org/10.1063/5.0174575","url":null,"abstract":"We have attained low leakage current, low interfacial traps, and low border traps by effectively passivating both p- and n-In0.53Ga0.47As (InGaAs) surfaces using the same gate dielectrics of ultra-high-vacuum deposited Al2O3/Y2O3. Gate leakage currents below 2 × 10−7 A/cm2 at gate fields of ±4 MV/cm were obtained after 800 °C rapid thermal annealing, demonstrating the intactness of the interface and heterostructure. Negligibly small frequency dispersions in the capacitance–voltage (C–V) characteristics of p- and n-type metal-oxide-semiconductor capacitors (MOSCAPs) were obtained from accumulation, flatband, to depletion as measured from 300 K to 77 K, indicative of low border and interfacial trap density; the C–V frequency dispersions in the accumulation region are 1.5%/dec (300 K) and 0.19%/dec (77 K) for p-InGaAs, and 2.2%/dec (300 K) and 0.97%/dec (77 K) for n-InGaAs. Very low interfacial trap densities (Dit's) of (1.7–3.2) × 1011 eV−1cm−2 and (6.7–8.5) × 1010 eV−1cm−2, as extracted from the conductance method, were achieved on p- and n-InGaAs MOSCAPs, respectively.","PeriodicalId":15088,"journal":{"name":"Journal of Applied Physics","volume":"1 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139105334","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Paul Desmarchelier, Efstratios Nikidis, Roman Anufriev, Anne Tanguy, Yoshiaki Nakamura, Joseph Kioseoglou, Konstantinos Termentzidis
Phonon diffraction and interference patterns are observed at the atomic scale, using molecular dynamics simulations in systems containing crystalline silicon and nanometric obstacles, such as voids or amorphous inclusions. The diffraction patterns due to these nano-architectured systems of the same scale as the phonon wavelengths are similar to the ones predicted by the simple Fresnel–Kirchhoff integral. The few differences between the two approaches are attributed to the nature of the interface and the anisotropy of crystalline silicon. Based on the wave description of phonons, these findings can provide insights into the interaction of phonons with nano-objects and can have applications in smart thermal energy management.
{"title":"Phonon diffraction and interference using nanometric features","authors":"Paul Desmarchelier, Efstratios Nikidis, Roman Anufriev, Anne Tanguy, Yoshiaki Nakamura, Joseph Kioseoglou, Konstantinos Termentzidis","doi":"10.1063/5.0179369","DOIUrl":"https://doi.org/10.1063/5.0179369","url":null,"abstract":"Phonon diffraction and interference patterns are observed at the atomic scale, using molecular dynamics simulations in systems containing crystalline silicon and nanometric obstacles, such as voids or amorphous inclusions. The diffraction patterns due to these nano-architectured systems of the same scale as the phonon wavelengths are similar to the ones predicted by the simple Fresnel–Kirchhoff integral. The few differences between the two approaches are attributed to the nature of the interface and the anisotropy of crystalline silicon. Based on the wave description of phonons, these findings can provide insights into the interaction of phonons with nano-objects and can have applications in smart thermal energy management.","PeriodicalId":15088,"journal":{"name":"Journal of Applied Physics","volume":"209 1 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139105389","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
S. M. Rahman, S. Gautam, H. V. Tafreshi, B. Pourdeyhimi
Electrospinning is a cost-effective but very intricate method of producing polymeric nanofibers at room temperature. Unfortunately however, it is extremely difficult to predict the diameter or other properties of the fibers produced via electrospinning a prior. In this paper, we present a new approach to simulate fiber formation during electrospinning. Our work builds on the mathematical framework that was originally developed by Reneker and Yarin in 2000. Our approach incorporates the 3D electrostatic field that surrounds the fiber in a Lagrangian discrete particle tracking algorithm that tracks the trajectory of the fiber in air and predicts its deposition velocity and diameter. We investigate the effects of electrostatic field spatial variation on fiber electrospinning and compare our results with those obtained using a constant electrostatic field, the traditional approach, and with experiments (conducted using polyurethane). We considered three different electrospinning configurations of single-needle-plate-collector, single-needle-drum-collector, and two-needles-drum-collector to investigate how different electrostatic fields impact fiber formation. The computational model developed in this work helps to advance the current state of the art in modeling the electrospinning process.
{"title":"The role of 3D electrostatic field in modeling the electrospinning process","authors":"S. M. Rahman, S. Gautam, H. V. Tafreshi, B. Pourdeyhimi","doi":"10.1063/5.0187859","DOIUrl":"https://doi.org/10.1063/5.0187859","url":null,"abstract":"Electrospinning is a cost-effective but very intricate method of producing polymeric nanofibers at room temperature. Unfortunately however, it is extremely difficult to predict the diameter or other properties of the fibers produced via electrospinning a prior. In this paper, we present a new approach to simulate fiber formation during electrospinning. Our work builds on the mathematical framework that was originally developed by Reneker and Yarin in 2000. Our approach incorporates the 3D electrostatic field that surrounds the fiber in a Lagrangian discrete particle tracking algorithm that tracks the trajectory of the fiber in air and predicts its deposition velocity and diameter. We investigate the effects of electrostatic field spatial variation on fiber electrospinning and compare our results with those obtained using a constant electrostatic field, the traditional approach, and with experiments (conducted using polyurethane). We considered three different electrospinning configurations of single-needle-plate-collector, single-needle-drum-collector, and two-needles-drum-collector to investigate how different electrostatic fields impact fiber formation. The computational model developed in this work helps to advance the current state of the art in modeling the electrospinning process.","PeriodicalId":15088,"journal":{"name":"Journal of Applied Physics","volume":"8 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139095741","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
C. M. Murzyn, D. J. Allen, A. N. Baca, A. A. Egeln, R. W. Houim, D. R. Guildenbecher, R. T. Marinis, M. C. Welliver
This article presents methodological advances in the state-of-the-art for making time-dependent, thermochemical measurements within kilogram-scale explosive post-detonation fireballs utilizing tunable laser absorption spectroscopy. This measurement capability is critical for validating multi-scale, multi-physics models of post-detonation dynamics. The technique is based on hardened gauges built around rapidly-tunable lasers and custom post-processing algorithms that provide quantitative thermochemical data interior to large and opaque explosive fireballs. The authors present a holistic overview of the technique including gauge design, the laser absorption diagnostic, and the custom data processing algorithms. Additionally, fielding high-bandwidth laser absorption probes at stand-off ranges presents new challenges in data processing that must compensate for long distance signal transmission effects. We highlight representative data from a hardened gauge measurement at 0.81 m stand-off from a 2.78 kg LX-14 explosive charge detonated in an outdoor test arena. We discuss progress in all-optical measurement of temperature, pressure, and water vapor number density at a 100 kHz repetition rate during the first 10 ms of the fireball evolution. We conclude the article with a brief discussion on our current approach for comparing hardened gauge measurements with computational fluid dynamic simulations.
{"title":"Advancing thermochemical diagnostics in kilogram-scale explosive fireballs via laser absorption spectroscopy","authors":"C. M. Murzyn, D. J. Allen, A. N. Baca, A. A. Egeln, R. W. Houim, D. R. Guildenbecher, R. T. Marinis, M. C. Welliver","doi":"10.1063/5.0182325","DOIUrl":"https://doi.org/10.1063/5.0182325","url":null,"abstract":"This article presents methodological advances in the state-of-the-art for making time-dependent, thermochemical measurements within kilogram-scale explosive post-detonation fireballs utilizing tunable laser absorption spectroscopy. This measurement capability is critical for validating multi-scale, multi-physics models of post-detonation dynamics. The technique is based on hardened gauges built around rapidly-tunable lasers and custom post-processing algorithms that provide quantitative thermochemical data interior to large and opaque explosive fireballs. The authors present a holistic overview of the technique including gauge design, the laser absorption diagnostic, and the custom data processing algorithms. Additionally, fielding high-bandwidth laser absorption probes at stand-off ranges presents new challenges in data processing that must compensate for long distance signal transmission effects. We highlight representative data from a hardened gauge measurement at 0.81 m stand-off from a 2.78 kg LX-14 explosive charge detonated in an outdoor test arena. We discuss progress in all-optical measurement of temperature, pressure, and water vapor number density at a 100 kHz repetition rate during the first 10 ms of the fireball evolution. We conclude the article with a brief discussion on our current approach for comparing hardened gauge measurements with computational fluid dynamic simulations.","PeriodicalId":15088,"journal":{"name":"Journal of Applied Physics","volume":"15 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139095311","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
In recent years, organic–inorganic hybrid perovskite (PVK) devices have attracted widespread attention with their high absorption coefficient and low-cost fabrication process. Formamidinium lead iodide (FAPbI3) perovskite solar cells (PSCs) have been reported to obtain high power conversion efficiencies (PCEs) due to the narrow bandgap. Zinc oxide (ZnO) has better electrical conductivity and high transmittance than tin (IV) dioxide (SnO2). However, the deprotonation behavior of ZnO limits its use in formamidinium (FA) or methylammonium (MA) devices, so it is mostly used in all-inorganic PSCs. In this work, to avoid the deprotonation behavior of ZnO, we prepared FAPbI3 PSCs using ZnO/SnO2 as bilayer electron transporting layers (ETLs), which improved the conductivity of the ETLs and promoted electron extraction and transfer. In addition, the decrease in the oxygen vacancy (Ov) on the bilayer ETLs contributed to the suppression of the non-radiative recombination of the device, thus enabling the achievement of a higher fill factor. As a result, the modified ETLs increased the PCE of FAPbI3 PSCs from 20.24% to 21.42% and improved the stability of the devices. The PCE of unpackaged devices increased steadily to 21.91% when stored in an N2 atmosphere for 183 days.
{"title":"ZnO/SnO2 bilayer electron transport layer strategy to improve the performance of FAPbI3 solar cell","authors":"Xuli Ning, Yulong Wang, Xiaoqi Ren, Haikuo Guo, Haoran Yang, Jiali Wei, Jingwei Guo, Tiantian Li, Chengjun Zhu, Fuhua Hou","doi":"10.1063/5.0170543","DOIUrl":"https://doi.org/10.1063/5.0170543","url":null,"abstract":"In recent years, organic–inorganic hybrid perovskite (PVK) devices have attracted widespread attention with their high absorption coefficient and low-cost fabrication process. Formamidinium lead iodide (FAPbI3) perovskite solar cells (PSCs) have been reported to obtain high power conversion efficiencies (PCEs) due to the narrow bandgap. Zinc oxide (ZnO) has better electrical conductivity and high transmittance than tin (IV) dioxide (SnO2). However, the deprotonation behavior of ZnO limits its use in formamidinium (FA) or methylammonium (MA) devices, so it is mostly used in all-inorganic PSCs. In this work, to avoid the deprotonation behavior of ZnO, we prepared FAPbI3 PSCs using ZnO/SnO2 as bilayer electron transporting layers (ETLs), which improved the conductivity of the ETLs and promoted electron extraction and transfer. In addition, the decrease in the oxygen vacancy (Ov) on the bilayer ETLs contributed to the suppression of the non-radiative recombination of the device, thus enabling the achievement of a higher fill factor. As a result, the modified ETLs increased the PCE of FAPbI3 PSCs from 20.24% to 21.42% and improved the stability of the devices. The PCE of unpackaged devices increased steadily to 21.91% when stored in an N2 atmosphere for 183 days.","PeriodicalId":15088,"journal":{"name":"Journal of Applied Physics","volume":"27 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139083754","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Yue-Yue Tian, Bo-Yuan Ning, Hui-Fen Zhang, Xi-Jing Ning
Utilization of metal tungsten (W) as the structural material or pressure scale requires accurate knowledge of the equation of state (EOS), which is far beyond the available experimental measurements. In the present work, a direct integral approach (DIA) with ultrahigh efficiency was applied to calculate the EOS of W up to 500 GPa and 3000 K with ab initio calculations. Compared with previous static compression experiments up to 150 GPa under room temperature and 35 GPa at high temperatures up to 1673 K, all the deviations of the calculated pressure are within or comparable to the uncertainty of experiments. Predictions for higher-temperature and simultaneously higher-pressure EOS up to 300 GPa and 3000 K differ slightly from the comprehensive analysis by Litasov et al. [J. Appl. Phys. 113, 133505 (2013)] via fitting available experimental data with the empirical equation. These results indicate that the EOS of crystal W obtained from DIA should be convincible, and DIA without any empirical or artificial parameters may find its wide applications for predicting thermodynamic properties of condensed matter in the future.
利用金属钨（W）作为结构材料或压力标尺，需要准确了解其状态方程（EOS），而这远远超出了现有的实验测量结果。在本研究中，我们采用了一种具有超高效率的直接积分法（DIA），通过ab initio计算，计算出了高达500 GPa和3000 K的钨状态方程。与之前室温下最高 150 GPa 和 1673 K 高温下最高 35 GPa 的静态压缩实验相比，计算压力的所有偏差都在实验的不确定性范围之内或与之相当。Litasov 等人[J. Appl. Phys.这些结果表明，通过 DIA 得到的晶体 W 的 EOS 应该是可信的，而不带任何经验参数或人工参数的 DIA 在未来预测凝聚态物质的热力学性质方面可能会有广泛的应用。
{"title":"Equation of state for tungsten obtained by direct solving the partition function","authors":"Yue-Yue Tian, Bo-Yuan Ning, Hui-Fen Zhang, Xi-Jing Ning","doi":"10.1063/5.0186229","DOIUrl":"https://doi.org/10.1063/5.0186229","url":null,"abstract":"Utilization of metal tungsten (W) as the structural material or pressure scale requires accurate knowledge of the equation of state (EOS), which is far beyond the available experimental measurements. In the present work, a direct integral approach (DIA) with ultrahigh efficiency was applied to calculate the EOS of W up to 500 GPa and 3000 K with ab initio calculations. Compared with previous static compression experiments up to 150 GPa under room temperature and 35 GPa at high temperatures up to 1673 K, all the deviations of the calculated pressure are within or comparable to the uncertainty of experiments. Predictions for higher-temperature and simultaneously higher-pressure EOS up to 300 GPa and 3000 K differ slightly from the comprehensive analysis by Litasov et al. [J. Appl. Phys. 113, 133505 (2013)] via fitting available experimental data with the empirical equation. These results indicate that the EOS of crystal W obtained from DIA should be convincible, and DIA without any empirical or artificial parameters may find its wide applications for predicting thermodynamic properties of condensed matter in the future.","PeriodicalId":15088,"journal":{"name":"Journal of Applied Physics","volume":"70 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139083709","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
An extension of a first-principle combined Monte Carlo method is proposed in this work to obtain the secondary electron emission characteristics of anisotropic crystal Al2O3. Unlike isotropic crystal Cu, density functional theory calculations reveal that the q-dependent energy loss function of Al2O3 in all directions is different. Therefore, an interpolation algorithm is introduced in the Monte Carlo method to determine the loss of energy and inelastic mean free path of electrons. The simulation results are in good agreement with experimental data. This method can be further used to simulate the secondary emission yield of other anisotropic crystal materials.
本文提出了第一原理组合蒙特卡洛方法的扩展，以获得各向异性晶体 Al2O3 的二次电子发射特性。与各向同性晶体 Cu 不同，密度泛函理论计算显示 Al2O3 在各个方向上与 q 有关的能量损失函数是不同的。因此，在蒙特卡罗方法中引入了插值算法，以确定电子的能量损失和非弹性平均自由路径。模拟结果与实验数据十分吻合。这种方法可进一步用于模拟其他各向异性晶体材料的二次发射率。
{"title":"An extension of first principle combined Monte Carlo method to simulate secondary electron yield of anisotropic crystal Al2O3","authors":"Jianwei Zhang, Ying Niu, Runqi Yan, Rongqi Zhang, Meng Cao, Yongdong Li, Chunliang Liu, Jiawei Zhang, Wei Luo","doi":"10.1063/5.0182083","DOIUrl":"https://doi.org/10.1063/5.0182083","url":null,"abstract":"An extension of a first-principle combined Monte Carlo method is proposed in this work to obtain the secondary electron emission characteristics of anisotropic crystal Al2O3. Unlike isotropic crystal Cu, density functional theory calculations reveal that the q-dependent energy loss function of Al2O3 in all directions is different. Therefore, an interpolation algorithm is introduced in the Monte Carlo method to determine the loss of energy and inelastic mean free path of electrons. The simulation results are in good agreement with experimental data. This method can be further used to simulate the secondary emission yield of other anisotropic crystal materials.","PeriodicalId":15088,"journal":{"name":"Journal of Applied Physics","volume":"56 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139083638","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Ann-Katrin Emmerich, Kim Alexander Creutz, Yaw-Yeu Cheng, Jean-Christophe Jaud, Andreas Hubmann, Andreas Klein
Ti-doped In2O3 thin films with varying Ti contents are prepared by partial reactive co-sputtering using ceramic In2O3 and metallic Ti targets and characterized by in situ x-ray photoelectron spectroscopy, electrical conductivity, and Hall-effect measurements. For a substrate temperature of 400°C, the carrier concentration increases faster than the Ti content and saturates at ≈7.4×1020cm−3. Based on these results, it is suggested that Ti does not directly act as donor in In2O3 but is rather forming TiO2 precipitates and that the related scavenging of oxygen generates oxygen vacancies in In2O3 as origin of doping. Neutralization of oxygen vacancies is, therefore, suggested to be origin of the limitation of the carrier concentration in Ti-doped In2O3 films.
利用陶瓷 In2O3 和金属 Ti 靶材，通过部分反应共溅射法制备了不同 Ti 含量的掺 Ti-In2O3 薄膜，并通过原位 X 射线光电子能谱、电导率和霍尔效应测量对其进行了表征。在基底温度为 400°C 时，载流子浓度的增加速度快于钛含量的增加速度，并在≈7.4×1020cm-3 时达到饱和。基于这些结果，我们认为钛在 In2O3 中并不直接充当供体，而是形成了 TiO2 沉淀，而相关的氧清除作用在 In2O3 中产生了氧空位，这是掺杂的起源。因此，氧空位的中和被认为是限制掺杂钛的 In2O3 薄膜中载流子浓度的原因。
{"title":"Unravelling the doping mechanism and origin of carrier limitation in Ti-doped In2O3 films","authors":"Ann-Katrin Emmerich, Kim Alexander Creutz, Yaw-Yeu Cheng, Jean-Christophe Jaud, Andreas Hubmann, Andreas Klein","doi":"10.1063/5.0175864","DOIUrl":"https://doi.org/10.1063/5.0175864","url":null,"abstract":"Ti-doped In2O3 thin films with varying Ti contents are prepared by partial reactive co-sputtering using ceramic In2O3 and metallic Ti targets and characterized by in situ x-ray photoelectron spectroscopy, electrical conductivity, and Hall-effect measurements. For a substrate temperature of 400°C, the carrier concentration increases faster than the Ti content and saturates at ≈7.4×1020cm−3. Based on these results, it is suggested that Ti does not directly act as donor in In2O3 but is rather forming TiO2 precipitates and that the related scavenging of oxygen generates oxygen vacancies in In2O3 as origin of doping. Neutralization of oxygen vacancies is, therefore, suggested to be origin of the limitation of the carrier concentration in Ti-doped In2O3 films.","PeriodicalId":15088,"journal":{"name":"Journal of Applied Physics","volume":"49 2 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139083704","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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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