The Journal of Physical Chemistry C最新文献_第4页

Regulation of Bi7–xPrxTi3Fe3O21 Ferroelectrics/Relaxor Ferroelectrics Bi7-xPrxTi3Fe3O21 铁电体/缓释铁电体的调控

IF 4.126 3区化学

The Journal of Physical Chemistry C Pub Date : 2024-12-18 DOI: 10.1021/acs.jpcc.4c06926

Chunyan He, Yang Li, Hongyu Guo, Zhien Wang, Yulong Bai, Shifeng Zhao

引用次数: 0

Accurate Singlet–Triplet Excited States Energy Gap Can Be Mastered by Time-Dependent Density Functional Theory Calculations Based on a Dielectric-Screened Range-Separated Hybrid Functional

IF 4.126 3区化学

The Journal of Physical Chemistry C Pub Date : 2024-12-18 DOI: 10.1021/acs.jpcc.4c04178

Roshan Khatri, Barry D. Dunietz

{"title":"Accurate Singlet–Triplet Excited States Energy Gap Can Be Mastered by Time-Dependent Density Functional Theory Calculations Based on a Dielectric-Screened Range-Separated Hybrid Functional","authors":"Roshan Khatri, Barry D. Dunietz","doi":"10.1021/acs.jpcc.4c04178","DOIUrl":"https://doi.org/10.1021/acs.jpcc.4c04178","url":null,"abstract":"The energy gap between the lowest singlet and lowest triplet excited states of molecular emitters is a key property affecting their thermally activated delayed fluorescence (TADF) functionality. In cases in which these states are marked by internal charge transfer, the molecular environment of the emitter significantly stabilizes these states. To address this challenging relationship, a recently developed density functional theory (DFT) framework that alleviates the fundamental orbital gap in the gas phase can be employed, offering a highly effective and predictive description of these states. These modern functionals, range-separated hybrid functionals, are based on a generalized Kohn–Sham exchange functional expression where electronic interactions are separated into long and short ranges. For representing the significant condensed phase effects, especially in the case of charge transfer states, dielectric screening can be affected by functional expression. Dielectric-screened range-separated functionals that are invoked within a polarizable continuum model were shown to properly address the orbital gap challenge in the condensed phase and consequently benchmark well in calculating triplet and charge transfer excited states. We address the excited singlet–triplet state energy gap using such a screened range-separated functional and find that the calculated gaps tend to fall within 0.1 eV of the measured energies for a widely addressed benchmark set. Here, we emphasize the success of the dielectric-screened DFT framework in calculating these important energy gaps, reproducing well the benchmark values and therefore alleviating concerns about the applicability of existing functionals. We posit that dielectric-screened calculations will bear increasing impact on the design of organic materials aiming to enhance optoelectronic applications and in particular of realized TADF efficiencies.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"11 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142849772","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Enhanced Efficiency and Delayed Decay of Organic Light-Emitting Diodes by Incorporating Spacer Layer Based on Low-Triplet Energy Interfacial Exciplex 通过加入基于低三重能界面共混物的间隔层提高有机发光二极管的效率并延迟衰减

IF 4.126 3区化学

The Journal of Physical Chemistry C Pub Date : 2024-12-18 DOI: 10.1021/acs.jpcc.4c06784

Jingyu Wang, Tingyu Pan, Danyang Zhang, Haoran Yang, Guibin Wang, Liang Zhou

{"title":"Enhanced Efficiency and Delayed Decay of Organic Light-Emitting Diodes by Incorporating Spacer Layer Based on Low-Triplet Energy Interfacial Exciplex","authors":"Jingyu Wang, Tingyu Pan, Danyang Zhang, Haoran Yang, Guibin Wang, Liang Zhou","doi":"10.1021/acs.jpcc.4c06784","DOIUrl":"https://doi.org/10.1021/acs.jpcc.4c06784","url":null,"abstract":"Although the performance of solution-processed organic light-emitting diodes (OLEDs) has been significantly increased, blue emission remains the key problem in the technology. Since the matched host materials should possess appropriate energy levels and high carrier mobility as well as higher triplet energies, it is really difficult to design and select the matched exciplex host materials. Herein, a simple donor–spacer–acceptor (D–S–A) structure for blue phosphorescent OLEDs with FIr6 as the blue emitter is reported. This design strategy is particularly efficient, and the performances of solution-processed blue phosphorescent OLEDs with a low triplet energy interfacial exciplex as the host were successfully enhanced by manipulating excitons and carriers via incorporating a bipolar spacer layer. The optimal device realized the maximum current efficiency of 31.99 cd/A, maximum external quantum efficiency of 19.01%, and maximum brightness of 15190 cd/m2. The efficiency roll-off ratio at 1000 cd/m2 was significantly decreased from 45.49% (primary device) to 10.00% (optimal device) due to improved carrier balance and well confined excitons. Notably, performances of the obtained device were better than the best records of solution-processed OLEDs with FIr6 as the emitter. More excitingly, this strategy is also successful in the development of high-performance white OLEDs.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"21 2 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142841883","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Theoretical Insights on the Synergistic Effect of Dual Metal Sites Supported on MgO(100) Promoting the Hydrogenation Reaction

IF 4.126 3区化学

The Journal of Physical Chemistry C Pub Date : 2024-12-18 DOI: 10.1021/acs.jpcc.4c07183

Ruifang Xue, Fang-Fang Wang, De-Li Chen, Fumin Zhang, Weidong Zhu

引用次数: 0

Uncover Chemical Processes for Silica Surfaces Exposed to Atomic Oxygen Using ReaxFF Reactive Molecular Dynamics

IF 4.126 3区化学

The Journal of Physical Chemistry C Pub Date : 2024-12-18 DOI: 10.1021/acs.jpcc.4c05596

Xinbin Ye, Shiwei Hu, Guan Zhang, Yabin Yan, Quanhua Sun, Yuan Hu

{"title":"Uncover Chemical Processes for Silica Surfaces Exposed to Atomic Oxygen Using ReaxFF Reactive Molecular Dynamics","authors":"Xinbin Ye, Shiwei Hu, Guan Zhang, Yabin Yan, Quanhua Sun, Yuan Hu","doi":"10.1021/acs.jpcc.4c05596","DOIUrl":"https://doi.org/10.1021/acs.jpcc.4c05596","url":null,"abstract":"The considerable level of uncertainty in the measured and calculated catalytic recombination coefficients of atomic oxygen (O) on silica (SiO2) surfaces has posed a great challenge to the accurate prediction of heating load and thereby the weight-effective design for atmospheric hypersonic vehicles. This work conducts large-scale (in terms of reaction trajectories) reactive molecular dynamics simulations based on ReaxFFSiOGSI, a ReaxFF potential function tailored for O(gas)-SiO2(surface) interactions to understand the chemical processes for the recombination of O for different SiO2 surface structures. The applicability of the present ReaxFF-based molecular dynamics is validated by the density-functional-theory calculation through O adsorption on the same SiO2 surface structures under investigation. An automatic data analyzer is developed to capture the reaction pathways and mechanisms from the vast amount of trajectories. It is found that the pathways of adsorption, active site formation, and recombination are sensitive to the surface structures. The overall recombination coefficient and its compositions from different reaction pathways vary considerably for different surface structures. We identify for the first time a reaction mechanism involving multiple active sites, which is more likely to occur than the single-site reactions and thus can potentially increase the recombination probability. These findings highlight the important role of surface structure in catalytic recombination reactions and provide a possible explanation for the huge discrepancy in the recombination coefficients from previous studies.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"23 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142849773","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Influence of the Deviation from Stoichiometry on Transport Properties of Titanium Oxides Thin Films

IF 4.126 3区化学

The Journal of Physical Chemistry C Pub Date : 2024-12-18 DOI: 10.1021/acs.jpcc.4c06735

K. Kulinowski, M. Radecka, B. J. Spisak

{"title":"Influence of the Deviation from Stoichiometry on Transport Properties of Titanium Oxides Thin Films","authors":"K. Kulinowski, M. Radecka, B. J. Spisak","doi":"10.1021/acs.jpcc.4c06735","DOIUrl":"https://doi.org/10.1021/acs.jpcc.4c06735","url":null,"abstract":"This study examines the impact of structural defects, resulting from oxygen vacancies, on the electrical conductivity of thin films of nonstoichiometric titanium oxides across a temperature range of 20 to 290 K. It is demonstrated that vacancies significantly influence the transport properties of such systems, as they markedly alter their electronic properties. The characteristic temperatures and densities of states as a function of the deviation from stoichiometry are estimated based on the variable range models of Mott and Efros–Shklovskii. The temperature dependence of electrical conductivity reveals a crossover regime between the Mott and Efros–Shklovskii regimes. The comprehensive explanation of this result is based on the proposed electrical conductivity interpolation formula, in which the pre-exponential factors depend both on the deviation from stoichiometry and on the exponential dependence of temperature derived by Mansfield. Finally, diagrams are proposed to enable the verification of the obtained results with respect to the microscopic parameters of thin films of the nonstoichiometric titanium oxides.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"4 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142849794","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Molecular Insight of the Ice Nucleation by Ice Binding Protein: A Comparative Study With Ice Nucleating Protein, Antifreeze Protein, and Non-Ice-Binding Protein

IF 4.126 3区化学

The Journal of Physical Chemistry C Pub Date : 2024-12-17 DOI: 10.1021/acs.jpcc.4c05443

Prasun Pal, Subrata Pal, Biman Jana

{"title":"Molecular Insight of the Ice Nucleation by Ice Binding Protein: A Comparative Study With Ice Nucleating Protein, Antifreeze Protein, and Non-Ice-Binding Protein","authors":"Prasun Pal, Subrata Pal, Biman Jana","doi":"10.1021/acs.jpcc.4c05443","DOIUrl":"https://doi.org/10.1021/acs.jpcc.4c05443","url":null,"abstract":"Ice-binding proteins (IBPs) are a special class of proteins that can specifically interact with ice. A subclass of IBPs that can inhibit ice growth by depressing the freezing point of ice in a noncolligative manner are called antifreeze proteins (AFPs). The other subclass of IBPs that can enhance the ice nucleation process are called ice nucleating proteins (INPs). In this study, using molecular dynamics simulations, we induced ice formation and further compared the nucleation behaviors of AFP, INPs, and non ice binding proteins (NonIBPs). The formation of the initial stable ice cluster is found to be closer to the T-X-T motif of INP than that of AFP and it is farthest from the NonIBP. The fraction of ice molecules in the largest cluster is also found to be highest for INP. More importantly, the configurations of ice clusters formed in different independent runs are found to be strikingly similar for INP which signifies the crucial role of its ice-binding surface in controlling the process. The configurations of the formed ice in different independent runs are very dissimilar for both AFP and NonIBP. Quantitative analysis revealed that INP exhibits a stronger preference for hexagonal ice formation over its cubic counterpart compared to AFP/NonIBP. Between the two model INP structures used in this study, the latest model structure predicted by AlphaFold2 showed superior ice nucleating abilities than the older INP model. Similar conclusions about the abilities of ice nucleation by these different classes of proteins are confirmed by free energy calculation. Finally, the ice nucleating ability of the water-organizing motif of an INP is demonstrated over its nonwater-organizing motif in a single structure. Our findings provide clear evidence of INP’s ability to promote ice nucleation over AFPs and other NonIBPs.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"64 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2024-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142832989","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Computational Screening of Two-Dimensional Lead-Free Halide Double Perovskites for Solar Cells

IF 4.126 3区化学

The Journal of Physical Chemistry C Pub Date : 2024-12-17 DOI: 10.1021/acs.jpcc.4c07222

Xun Zhou, Xing Ni, Rongfeng Guan, Jianmei Lu, Yujin Ji, Youyong Li

引用次数: 0

Electronic and Magnetic Properties of Co3O4 and Co3–xNixO4 from DFT-Based Simulations of XANES Spectra at the Co K-Edge 基于 DFT 模拟的 Co K 边缘 XANES 光谱得出 Co3O4 和 Co3-xNixO4 的电子和磁特性

IF 4.126 3区化学

The Journal of Physical Chemistry C Pub Date : 2024-12-17 DOI: 10.1021/acs.jpcc.4c06338

Dick H. Douma, Stephane Kenmoe

{"title":"Electronic and Magnetic Properties of Co3O4 and Co3–xNixO4 from DFT-Based Simulations of XANES Spectra at the Co K-Edge","authors":"Dick H. Douma, Stephane Kenmoe","doi":"10.1021/acs.jpcc.4c06338","DOIUrl":"https://doi.org/10.1021/acs.jpcc.4c06338","url":null,"abstract":"We present theoretical X-ray absorption near-edge structure (XANES) spectroscopy at the Co K-edge, combined with DFT + U calculations, to investigate the electronic and magnetic properties of Co3O4 normal spinel and the nickel-doped system Co3–xNixO4. Two configurations have been considered for the nickel-doped system: the configurations in which one nickel atom substitutes a tetrahedral and an octahedral cobalt, respectively. We found that Ni dopant prefers to occupy a tetrahedral site. The Co K-edge XANES spectrum shows two prepeaks in Co3O4 normal spinel, while only one prepeak is observed in the cases of doped systems. We attribute the disappearance of one prepeak in the doped systems to the shift toward high energies of tetrahedral cobalt 3d empty states. We demonstrated that nickel doping causes the oxidation state of tetrahedral cobalt to increase slightly while that of octahedral cobalt remains almost unchanged. Moreover, nickel possesses a magnetization when substituting octahedral cobalt and contributes to render Co3O4 a half metal system, while this magnetization decreases when nickel substitutes a tetrahedral cobalt.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"77 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2024-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142832946","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Modeling WO3 beyond the Harmonic Approximation: Theoretical Characterization and Thermal Expansion 超越谐波近似的 WO3 建模：理论特性和热膨胀

IF 4.126 3区化学

The Journal of Physical Chemistry C Pub Date : 2024-12-17 DOI: 10.1021/acs.jpcc.4c05225

Felix Bernhardt, Simone Sanna

引用次数: 0