{"title":"Masthead (Adv. Theory Simul. 9/2024)","authors":"","doi":"10.1002/adts.202470021","DOIUrl":"https://doi.org/10.1002/adts.202470021","url":null,"abstract":"","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 9","pages":""},"PeriodicalIF":2.9,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.202470021","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142160279","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A silicon heterojunction (SHJ) solar cell with the attractive and widely used atomic layer deposited (ALD)-ZnO/n-CdS/p-Si configuration is examined in this work to learn more about its electrical properties. Using EIS and SCAPS-1D, a comprehensive model of the device is created and then simulated. Theoretical aspects of the cell are examined through the use of similar electrical circuit models, focusing on the transmittance spectrum made possible by the ALD-ZnO layer's low reflectance and high visible transmittance. In this study, the C–V tool is used to study the trap states in the silicon absorber layer under different lighting conditions and wavelengths. The doping concentration and built-in potential are determined using the Mott–Schottky technique. In addition, the cell's properties are investigated by measuring its G–V, G–F, C–T, and C–F in different real-world scenarios. As a means of visualizing the electrochemical impedance data, Nyquist plots—sometimes called Cole–Cole plots—are utilized. By utilizing absolute impedance and phase shifts, Bode plots are employed to examine the system's frequency response. Last, the results of the SHJ cell's spectral response measurements are given, which confirm the results of the Nyquist plots.
{"title":"Signal Components and Impedance Spectroscopy of Potential p-Si/n-CdS/ALD-ZnO Solar Cells: EIS and SCAPS-1D Treatments","authors":"Atish Kumar Sharma, Ankita Srivastava, Prakash Kumar Jha, Keyur Sangani, Nitesh K. Chourasia, Ritesh Kumar Chourasia","doi":"10.1002/adts.202400688","DOIUrl":"https://doi.org/10.1002/adts.202400688","url":null,"abstract":"A silicon heterojunction (SHJ) solar cell with the attractive and widely used atomic layer deposited (ALD)-ZnO/n-CdS/p-Si configuration is examined in this work to learn more about its electrical properties. Using EIS and SCAPS-1D, a comprehensive model of the device is created and then simulated. Theoretical aspects of the cell are examined through the use of similar electrical circuit models, focusing on the transmittance spectrum made possible by the ALD-ZnO layer's low reflectance and high visible transmittance. In this study, the C–V tool is used to study the trap states in the silicon absorber layer under different lighting conditions and wavelengths. The doping concentration and built-in potential are determined using the Mott–Schottky technique. In addition, the cell's properties are investigated by measuring its G–V, G–F, C–T, and C–F in different real-world scenarios. As a means of visualizing the electrochemical impedance data, Nyquist plots—sometimes called Cole–Cole plots—are utilized. By utilizing absolute impedance and phase shifts, Bode plots are employed to examine the system's frequency response. Last, the results of the SHJ cell's spectral response measurements are given, which confirm the results of the Nyquist plots.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"48 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142160992","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}
Asghar Hussain, Chenxin Zhang, Changsheng Hou, Qian Wang
Inspired by the experimental synthesis of bulk HgO2 with the potential of exfoliation to form a penta-HgO2 sheet composed entirely of pentagonal motifs, a detailed theoretical study on the lattice thermal conductivity by using first-principles calculations combined with the unified theory of thermal transport is performed. It is found that the penta-HgO2 sheet is semiconducting with an indirect bandgap of 1.18 eV and possesses a low lattice thermal conductivity of 2.07 W m−1 K−1 (3.28 W m−1 K−1) along the x (y)-direction at 300 K. More interestingly, the variation of its thermal conductivity with temperature is non-monotonic, different from most cases. The phonon dispersion, phonon scattering, and phonon coherence is further systematically investigated to understand the underlying physics. This results suggest that the strong intrinsic anharmonicity resulting from its unique atomic configuration with the buckled structure and the heavy element of Hg leads to a high scattering rate, resulting in the ultralow particle-like thermal transport of 0.20 W m−1 K−1 (0.01 W m−1 K−1) in the x (y)-direction, while the narrow average frequency interval and strong phonon linewidth are responsible for the dominant coherent thermal transport and non-monotonic variation of the low lattice thermal conductivity of the penta-HgO2 sheet.
受实验合成的块状二氧化汞具有剥离形成完全由五边形图案组成的五边形二氧化汞片的潜力的启发，我们利用第一性原理计算结合热传输统一理论对晶格热导率进行了详细的理论研究。研究发现，五边形二氧化汞片是间接带隙为 1.18 eV 的半导体，在 300 K 时沿 x（y）方向具有 2.07 W m-1 K-1 （3.28 W m-1 K-1）的低晶格热导率。我们进一步系统地研究了声子色散、声子散射和声子相干性，以了解其基本物理原理。结果表明，由于其独特的倒扣结构原子构型和重元素汞所产生的强固有非谐波性，导致了高散射率，从而使其在超低的粒子状热传输中达到 0.20 W m-1 K-1 （0.01 W m-1 K-1），而平均频率间隔窄和声子线宽强则导致了五氧化汞薄片的主要相干热传输和低晶格热导率的非单调变化。
{"title":"Non-Monotonic Variation of the Low Lattice Thermal Conductivity with Temperature in Penta-HgO2 Sheet","authors":"Asghar Hussain, Chenxin Zhang, Changsheng Hou, Qian Wang","doi":"10.1002/adts.202400598","DOIUrl":"https://doi.org/10.1002/adts.202400598","url":null,"abstract":"Inspired by the experimental synthesis of bulk HgO<sub>2</sub> with the potential of exfoliation to form a penta-HgO<sub>2</sub> sheet composed entirely of pentagonal motifs, a detailed theoretical study on the lattice thermal conductivity by using first-principles calculations combined with the unified theory of thermal transport is performed. It is found that the penta-HgO<sub>2</sub> sheet is semiconducting with an indirect bandgap of 1.18 eV and possesses a low lattice thermal conductivity of 2.07 W m<sup>−1</sup> K<sup>−1</sup> (3.28 W m<sup>−1</sup> K<sup>−1</sup>) along the <i>x</i> (<i>y</i>)-direction at 300 K. More interestingly, the variation of its thermal conductivity with temperature is non-monotonic, different from most cases. The phonon dispersion, phonon scattering, and phonon coherence is further systematically investigated to understand the underlying physics. This results suggest that the strong intrinsic anharmonicity resulting from its unique atomic configuration with the buckled structure and the heavy element of Hg leads to a high scattering rate, resulting in the ultralow particle-like thermal transport of 0.20 W m<sup>−1</sup> K<sup>−1</sup> (0.01 W m<sup>−1</sup> K<sup>−1</sup>) in the <i>x</i> (<i>y</i>)-direction, while the narrow average frequency interval and strong phonon linewidth are responsible for the dominant coherent thermal transport and non-monotonic variation of the low lattice thermal conductivity of the penta-HgO<sub>2</sub> sheet.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"4 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142159016","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}
This study uses molecular dynamics simulations to investigate the wetting behavior of water droplets on a gold substrate with annular grooves. The research finds that droplet size and substrate hydrophilicity similarly affect wetting behavior. Enhanced hydrophilicity changes the velocity trend of droplet contact line movement, while droplet size impacts the magnitude of velocity change. Contact angle fluctuations are observed and analyzed theoretically based on Young's equation. The results provide insights into the relationship between droplet dynamics and surface structure, contributing to a better understanding of wetting processes at the microscopic level.
{"title":"Wetting and Dewetting Behaviors of Droplets on the Nanoring Surface","authors":"Ziyi Cheng, Xiao Wu, Yudong Zhang, Wei Peng, Mingfu Zhu, Tianshui Liang, Shijiao Li, Yilin Hao, Zheyuan Zhang, Ronghan Wei","doi":"10.1002/adts.202400610","DOIUrl":"https://doi.org/10.1002/adts.202400610","url":null,"abstract":"This study uses molecular dynamics simulations to investigate the wetting behavior of water droplets on a gold substrate with annular grooves. The research finds that droplet size and substrate hydrophilicity similarly affect wetting behavior. Enhanced hydrophilicity changes the velocity trend of droplet contact line movement, while droplet size impacts the magnitude of velocity change. Contact angle fluctuations are observed and analyzed theoretically based on Young's equation. The results provide insights into the relationship between droplet dynamics and surface structure, contributing to a better understanding of wetting processes at the microscopic level.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142159015","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}
Richard Schier, Daniel Guo, Holger‐Dietrich Saßnick, Caterina Cocchi
The study of the fundamental properties of alkali antimonide photocathodes for particle accelerators is currently hindered by the limited purity of the samples. First‐principles studies can effectively complement experiments to gain insight into the stability and the electronic structure of these compounds. In this high‐throughput analysis based on density‐functional theory (DFT), two families of binary crystals with K‐Sb and Na‐Sb compositions expected to form during evaporation of multi‐alkali antimonide photocathodes are investigated. Starting from an initial pool of structures mined from existing computational databases, automatized routines included in the in‐house developed library aim2dat are employed to determine the stability and the electronic properties of the aforementioned systems. By analyzing the formation energy, the structures are ranked in a convex hull retaining the information of their crystalline arrangement. Next, the band structure and the projected density of states of selected stable compounds are analyzed. Adopting the r2SCAN functional for the DFT calculations, reliable estimates of the character and size of the bandgaps are obtained and discussed in relation to the relative alkali content in the crystals. These results provide useful indications to predict and characterize binary phases forming during the growth of multi‐alkali antimonide photocathodes.
{"title":"Stability and Electronic Properties of K‐Sb and Na‐Sb Binary Crystals from High‐Throughput Ab Initio Calculations","authors":"Richard Schier, Daniel Guo, Holger‐Dietrich Saßnick, Caterina Cocchi","doi":"10.1002/adts.202400680","DOIUrl":"https://doi.org/10.1002/adts.202400680","url":null,"abstract":"The study of the fundamental properties of alkali antimonide photocathodes for particle accelerators is currently hindered by the limited purity of the samples. First‐principles studies can effectively complement experiments to gain insight into the stability and the electronic structure of these compounds. In this high‐throughput analysis based on density‐functional theory (DFT), two families of binary crystals with K‐Sb and Na‐Sb compositions expected to form during evaporation of multi‐alkali antimonide photocathodes are investigated. Starting from an initial pool of structures mined from existing computational databases, automatized routines included in the in‐house developed library <jats:styled-content>aim<jats:sup>2</jats:sup>dat</jats:styled-content> are employed to determine the stability and the electronic properties of the aforementioned systems. By analyzing the formation energy, the structures are ranked in a convex hull retaining the information of their crystalline arrangement. Next, the band structure and the projected density of states of selected stable compounds are analyzed. Adopting the r<jats:sup>2</jats:sup>SCAN functional for the DFT calculations, reliable estimates of the character and size of the bandgaps are obtained and discussed in relation to the relative alkali content in the crystals. These results provide useful indications to predict and characterize binary phases forming during the growth of multi‐alkali antimonide photocathodes.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"10 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142130827","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}
This study investigates the in-silico transport of mefloquine (MQ) by using graphene oxide (GO) and polyethylene glycol (PEG)-functionalized GO nanocarriers. Density functional theory (DFT) calculations are performed to explore the molecular interactions, electronic properties, thermodynamics, and release kinetics of MQ-GO and MQ-GO/PEG complexes across different phases and environmental conditions. Results indicate a strong affinity between MQ and both types of nanocarriers, with the adsorption energies ranging from −59.14 to −143.16 kcal mol−1, particularly in acidic environments. This suggests a potential for targeted drug delivery in acidic tumor micro-environments. The incorporation of PEG, enhances stability and compatibility across phases, with chi interaction parameters of between 1.36 and 28.47, and the energy of mixture values, ranging from 0.80 to 16.86 kcal mol−1. The release time of MQ from the nanocarriers, varies significantly, depending on the adsorption energy, and ranges from 2.03 × 1030 to 6.98 × 1091 milliseconds across different phases, highlighting the need for further optimization of the drug delivery systems. The findings of this study provide valuable insights into the design and development of novel nanomedicines, based on MQ and GO nanocarriers, with implications for malaria treatments.
{"title":"In-Silico Nanomedical Exploration of Mefloquine Drug Transport Using Pegylated Graphene Oxide Nanocarrier","authors":"Oluwasegun Chijioke Adekoya, Gbolahan Joseph Adekoya, Emmanuel Rotimi Sadiku, Yskandar Hamam","doi":"10.1002/adts.202400461","DOIUrl":"https://doi.org/10.1002/adts.202400461","url":null,"abstract":"This study investigates the <i>in-silico</i> transport of mefloquine (MQ) by using graphene oxide (GO) and polyethylene glycol (PEG)-functionalized GO nanocarriers. Density functional theory (DFT) calculations are performed to explore the molecular interactions, electronic properties, thermodynamics, and release kinetics of MQ-GO and MQ-GO/PEG complexes across different phases and environmental conditions. Results indicate a strong affinity between MQ and both types of nanocarriers, with the adsorption energies ranging from −59.14 to −143.16 kcal mol<sup>−1</sup>, particularly in acidic environments. This suggests a potential for targeted drug delivery in acidic tumor micro-environments. The incorporation of PEG, enhances stability and compatibility across phases, with chi interaction parameters of between 1.36 and 28.47, and the energy of mixture values, ranging from 0.80 to 16.86 kcal mol<sup>−1</sup>. The release time of MQ from the nanocarriers, varies significantly, depending on the adsorption energy, and ranges from 2.03 × 10<sup>30</sup> to 6.98 × 10<sup>91</sup> milliseconds across different phases, highlighting the need for further optimization of the drug delivery systems. The findings of this study provide valuable insights into the design and development of novel nanomedicines, based on MQ and GO nanocarriers, with implications for malaria treatments.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"50 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142100635","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 work, Ti2CO2 MXene is employed as a sensing material to detect volatile organic compounds (VOCs). Using Density Functional Theory (DFT) calculations, the adsorption properties of toluene, isopropanol, formaldehyde, and acetonitrile are calculated and compared. The electronic properties are analyzed to gain insight into the adsorption mechanism. Additionally, the recovery time and sensitivities are studied to evaluate the sensing performance of Ti2CO2 in detecting these VOCs. The results show that the four molecules undergo physisorption. Bader charge analysis shows a small charge transfer from the molecules to the MXene material. The adsorption of these molecules induces changes in the electronic properties of Ti2CO2, particularly in terms of resistance and work function. These changes are used to estimate the sensing response of this material toward these VOCs. Notably, the results highlight that Ti2CO2 exhibits good sensitivity and selectivity, especially in the case of isopropanol. These findings demonstrate the ability of Ti2CO2 as a sensing material for detecting VOCs for the early diagnosis of cancer.
{"title":"Adsorption of Typical VOCs Onto Ti2CO2 MXene with Implications in Early-Stage Lung Cancer Diagnosis: A DFT Study","authors":"Youssef Chlikhy, M'hammed Mazroui","doi":"10.1002/adts.202400583","DOIUrl":"https://doi.org/10.1002/adts.202400583","url":null,"abstract":"In this work, Ti<sub>2</sub>CO<sub>2</sub> MXene is employed as a sensing material to detect volatile organic compounds (VOCs). Using Density Functional Theory (DFT) calculations, the adsorption properties of toluene, isopropanol, formaldehyde, and acetonitrile are calculated and compared. The electronic properties are analyzed to gain insight into the adsorption mechanism. Additionally, the recovery time and sensitivities are studied to evaluate the sensing performance of Ti<sub>2</sub>CO<sub>2</sub> in detecting these VOCs. The results show that the four molecules undergo physisorption. Bader charge analysis shows a small charge transfer from the molecules to the MXene material. The adsorption of these molecules induces changes in the electronic properties of Ti<sub>2</sub>CO<sub>2</sub>, particularly in terms of resistance and work function. These changes are used to estimate the sensing response of this material toward these VOCs. Notably, the results highlight that Ti<sub>2</sub>CO<sub>2</sub> exhibits good sensitivity and selectivity, especially in the case of isopropanol. These findings demonstrate the ability of Ti<sub>2</sub>CO<sub>2</sub> as a sensing material for detecting VOCs for the early diagnosis of cancer.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"47 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142100591","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}
Antifreeze proteins (AFPs) lower the freezing point of water without affecting the melting point appereciably. To elucidate the behavior of AFPs, a series of simulations are conducted using Tenebrio molitor antifreeze protein (TmAFP) as a paradigm protein. This review highlights important findings obtained from those studies. Explicit solvent molecular dynamics simulations illustrate that, in order to get adsorbed on to the ice surfaces, a very specific kind of hydration structure and dynamics are developed on the ice-binding surface (IBS) of TmAFP. The complementary arrangement of water molecules and protein residues in the ice-bound state of the protein is determined from heterogeneous ice nucleation simulation on a model IBS. The result shows that the regular structure of ice is not maintained at the protein-ice interface. Water molecules are found to form five-membered hydrogen-bonded rings with protein residues. It is further demonstrated that TmAFP carries its own binding motif while it is present freely in solution. Hydrophobic and hydrogen bonding interactions together contribute to form such motif on the IBS of the protein. Further, the growth of ice in presence of the protein bound to an ice plane is found to be inhibited by the Kelvin effect.
{"title":"Antifreeze Protein Activity: From Ice Binding to Ice Growth Inhibition","authors":"Uday Sankar Midya, Sanjoy Bandyopadhyay","doi":"10.1002/adts.202400642","DOIUrl":"https://doi.org/10.1002/adts.202400642","url":null,"abstract":"Antifreeze proteins (AFPs) lower the freezing point of water without affecting the melting point appereciably. To elucidate the behavior of AFPs, a series of simulations are conducted using <i>Tenebrio molitor</i> antifreeze protein (<i>Tm</i>AFP) as a paradigm protein. This review highlights important findings obtained from those studies. Explicit solvent molecular dynamics simulations illustrate that, in order to get adsorbed on to the ice surfaces, a very specific kind of hydration structure and dynamics are developed on the ice-binding surface (IBS) of <i>Tm</i>AFP. The complementary arrangement of water molecules and protein residues in the ice-bound state of the protein is determined from heterogeneous ice nucleation simulation on a model IBS. The result shows that the regular structure of ice is not maintained at the protein-ice interface. Water molecules are found to form five-membered hydrogen-bonded rings with protein residues. It is further demonstrated that <i>Tm</i>AFP carries its own binding motif while it is present freely in solution. Hydrophobic and hydrogen bonding interactions together contribute to form such motif on the IBS of the protein. Further, the growth of ice in presence of the protein bound to an ice plane is found to be inhibited by the Kelvin effect.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"206 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142090509","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}
Qirong Zhao, Xiaobo Yang, Bao Zhou, Zaixin Xie, Zhuoqi Duan, Enming Zhao, Yongmao Hu
This article employs a combined approach using SCAPS and MS software to screen the cell structure combinations of various cell materials such as MASnI3, FASnI3, TiO2, C60, spiro-OMeTAD, PTAA, CuI, CuSCN, Cu2O, and NiO. The structure of lead-free perovskite solar cells (PSCs): FTO/TiO2/MASnI3/Cu2O/Au is identified as having the best cell performance. Based on Molecular Dynamics theory, in combination with physical experimental preparation and characterization results, it is found that Cu2O thin films treated with annealing at 388 °C, as the hole transport layer material, can significantly enhance the performance of PSCs. This optimization led to power conversion efficiency (PCE) and fill factor (FF) performance indicators reaching 29.2% and 87.32%, achieving excellent cell performance.
本文采用 SCAPS 和 MS 软件相结合的方法，对 MASnI3、FASnI3、TiO2、C60、spiro-OMeTAD、PTAA、CuI、CuSCN、Cu2O 和 NiO 等多种电池材料的电池结构组合进行了筛选。无铅过氧化物太阳能电池（PSC）的结构：FTO/TiO2/MASnI3/Cu2O/Au 被认为具有最佳的电池性能。基于分子动力学理论，结合物理实验制备和表征结果，发现在 388 °C 下退火处理的 Cu2O 薄膜作为空穴传输层材料，可显著提高 PSC 的性能。通过优化，功率转换效率（PCE）和填充因子（FF）性能指标分别达到了 29.2% 和 87.32%，实现了优异的电池性能。
{"title":"Simulation and Optimization of Hole Transport Layer Performance of Lead-Free Perovskite Solar Cells","authors":"Qirong Zhao, Xiaobo Yang, Bao Zhou, Zaixin Xie, Zhuoqi Duan, Enming Zhao, Yongmao Hu","doi":"10.1002/adts.202400270","DOIUrl":"10.1002/adts.202400270","url":null,"abstract":"<p>This article employs a combined approach using SCAPS and MS software to screen the cell structure combinations of various cell materials such as MASnI<sub>3</sub>, FASnI<sub>3</sub>, TiO<sub>2</sub>, C60, spiro-OMeTAD, PTAA, CuI, CuSCN, Cu<sub>2</sub>O, and NiO. The structure of lead-free perovskite solar cells (PSCs): FTO/TiO<sub>2</sub>/MASnI<sub>3</sub>/Cu<sub>2</sub>O/Au is identified as having the best cell performance. Based on Molecular Dynamics theory, in combination with physical experimental preparation and characterization results, it is found that Cu<sub>2</sub>O thin films treated with annealing at 388 °C, as the hole transport layer material, can significantly enhance the performance of PSCs. This optimization led to power conversion efficiency (<i>PCE</i>) and fill factor (<i>FF</i>) performance indicators reaching 29.2% and 87.32%, achieving excellent cell performance.</p>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 11","pages":""},"PeriodicalIF":2.9,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142090097","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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