The Journal of Physical Chemistry Letters最新文献_第6页

High-Performance Ultraviolet Photovoltaic Detectors Based on Two-Dimensional Wide Bandgap PEA2PbBr4 Perovskite with Weak Light Detection Ability. 具有弱光探测能力的二维宽禁带PEA2PbBr4钙钛矿高性能紫外光伏探测器。

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2025-07-29 DOI: 10.1021/acs.jpclett.5c01881

Chao Xie,Hui Yu,Cong Li,Can Fu,Liangpan Yang,Wenhua Yang,Zhixiang Huang

{"title":"High-Performance Ultraviolet Photovoltaic Detectors Based on Two-Dimensional Wide Bandgap PEA2PbBr4 Perovskite with Weak Light Detection Ability.","authors":"Chao Xie,Hui Yu,Cong Li,Can Fu,Liangpan Yang,Wenhua Yang,Zhixiang Huang","doi":"10.1021/acs.jpclett.5c01881","DOIUrl":"https://doi.org/10.1021/acs.jpclett.5c01881","url":null,"abstract":"The development of efficient and economic ultraviolet (UV) photodetectors is urgently required for many military and civil utilizations. Herein, we report on a UV photovoltaic-type detector utilizing a two-dimensional wide bandgap PEA2PbBr4 perovskite as the light-absorbing media. By introducing a MoO3 thin layer to enhance hole transport and extraction, the photovoltage/photocurrent of the detector is improved, and the dark current is depressed simultaneously, rendering a significantly enhanced UV photoresponse. Remarkably, a UV self-driven detector constructed on a rigid substrate attains a high photovoltage responsivity of 6.58 × 105 V/W, a large photocurrent responsivity of 182.3 mA/W, a respectable specific detectivity of 1.1 × 1012 Jones, a rapid response speed of 16.2/26.2 ms, and a sizable linear dynamic range of 134 dB, upon 365 nm UV irradiation, along with a large UV/visible rejection ratio of 1047. Also, the above photoresponse parameters can reach 2.61 × 105 V/W, 90.1 mA/W, 1.57 × 1011 Jones, 17.4/27.5 ms, 119 dB, and 1021, for a device assembled on a plastic substrate. More importantly, both detectors exhibit ultralow dark currents on the order of pA, endowing them with the capability of sensing ultraweak UV light signals as low as 4.1 nW/cm2. Plus, the flexible UV detector exhibited robust mechanical flexibility and bending durability. The utilization as a UV image sensor is demonstrated, as well. These UV photodetectors may find potential utilization in future UV optoelectronic systems.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"16 1","pages":"7929-7936"},"PeriodicalIF":6.475,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144720331","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Terthiophene Photophysics Revisited: Independence of the Triplet Quantum Yield on the Excitation Wavelength. 再谈特噻吩光物理学：三重态量子产率与激发波长的独立性。

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2025-07-29 DOI: 10.1021/acs.jpclett.5c02050

Johannes Wega,Franck Guignard,Eric Vauthey

引用次数: 0

In-Plane Hall Effect in a RuO2 Single Crystal. RuO2单晶的面内霍尔效应。

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2025-07-28 DOI: 10.1021/acs.jpclett.5c01699

Xuebo Zhou,Yugui Yao,Zheng Li,Jin Cao,Wei Wu,Jianlin Luo

引用次数: 0

Photochromic Phenoxyl-Imidazolyl Radical Complex via Homolytic C-O Bond Cleavage. 光致变色苯氧基-咪唑基自由基络合物的均溶C-O键裂解。

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2025-07-28 DOI: 10.1021/acs.jpclett.5c01791

Daisuke Tanaka,Shunsuke Kobashi,Hiroaki Yamashita,Yuki Nagai,Jiro Abe,Yoichi Kobayashi

引用次数: 0

Long-Range Allosteric Modulation of DNA Duplex Dynamics Induced by Pyrrole-Imidazole Polyamide Binding. 吡咯-咪唑聚酰胺结合诱导DNA双链动力学的远程变构调节。

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2025-07-28 DOI: 10.1021/acs.jpclett.5c01542

Sophie E T Kendall-Price,Ryan J O Nichol,Andrea Taladriz-Sender,Ryan Phelps,Partha Malakar,Gregory M Greetham,Glenn A Burley,Neil T Hunt

引用次数: 0

How Salt Solvation Slows Water Dynamics While Blue-Shifting Its Dielectric Spectrum. 盐溶剂化如何减缓水动力学，同时蓝移其介电光谱。

IF 4.6 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2025-07-28 DOI: 10.1021/acs.jpclett.5c01401

Florian Pabst, Stefano Baroni

{"title":"How Salt Solvation Slows Water Dynamics While Blue-Shifting Its Dielectric Spectrum.","authors":"Florian Pabst, Stefano Baroni","doi":"10.1021/acs.jpclett.5c01401","DOIUrl":"https://doi.org/10.1021/acs.jpclett.5c01401","url":null,"abstract":"Water inherently contains trace amounts of various salts, yet the microscopic processes by which salts influence some of its physical properties remain elusive. Notably, the mechanisms that reduce the dielectric constant of water upon salt addition are still debated. The primary absorption peak for electromagnetic radiation─commonly used in microwave heating─shifts toward higher frequencies in saline solutions, suggesting faster water molecular dynamics. This observation, however, contrasts with the simultaneous increase in viscosity and experimental reports that ionic solutes would slow down water molecular motion. In this work, we use molecular dynamics (MD) simulations with deep-neural-network models trained on high-quality quantum mechanical data to mimic interatomic forces and molecular dipoles, to compute the dielectric spectra of perchlorate water saline solution, which may be relevant to the recent discovery of liquid water beneath the thick ice crust at Mars's south pole. Our results reveal that both the reduction in the dielectric constant and the absorption peak shift can be attributed to ion-induced changes in the orientational ordering of water molecules. Additionally, we demonstrate that the self-part of the molecular dipole-dipole correlation function reveals clear signatures of the slowing dynamics within the first cationic solvation shell, consistent with the experimentally observed increase in viscosity.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":" ","pages":"7915-7920"},"PeriodicalIF":4.6,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144726084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Fast and Accurate Charge Transfer Excitations via Nested Aufbau Suppressed Coupled Cluster. 通过嵌套Aufbau抑制耦合簇实现快速准确的电荷转移激励。

IF 4.6 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2025-07-28 DOI: 10.1021/acs.jpclett.5c01576

Harrison Tuckman, Eric Neuscamman

引用次数: 0

Møller-Plesset Adiabatic Connection Theory for Diverse Noncovalent Interactions. 不同非共价相互作用的Møller-Plesset绝热连接理论。

IF 4.6 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2025-07-28 DOI: 10.1021/acs.jpclett.5c01304

Etienne Palos, Heng Zhao, Kimberly J Daas, Eduardo Fabiano, Francesco Paesani, Stefan Vuckovic

{"title":"Møller-Plesset Adiabatic Connection Theory for Diverse Noncovalent Interactions.","authors":"Etienne Palos, Heng Zhao, Kimberly J Daas, Eduardo Fabiano, Francesco Paesani, Stefan Vuckovic","doi":"10.1021/acs.jpclett.5c01304","DOIUrl":"https://doi.org/10.1021/acs.jpclett.5c01304","url":null,"abstract":"Møller-Plesset adiabatic connection (MPAC) theory provides a powerful framework for constructing approximations to wave function-based correlation energy, enabling modeling of noncovalent interactions (NCIs) with near-CCSD(T) accuracy. We show that approximate MPAC functionals consistently outperform MP2 and dispersion-corrected DFT (DFT+DISP) across diverse systems, including charged and charge-transfer complexes. MPAC functionals operate holistically at the electronic level, require no heuristic dispersion corrections, and achieve near-chemical accuracy even for abnormal NCIs, cases where DFT+DISP errors exceed those of DFT. To further improve MPAC for abnormal cases without compromising overall performance, we introduce MPAC25, a simple two-parameter functional treating neutral and charged NCIs equally, as demonstrated on DES15K benchmarks. Overall, MPAC functionals effectively describe a wide range of NCIs, including those beyond the reach of other methods, representing a significant step toward predictive simulations of molecular interactions in complex environments and motivating further MPAC developments.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":" ","pages":"7898-7908"},"PeriodicalIF":4.6,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144726085","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Feshbach Resonances in Cold Collisions: Benchmarking State-of-the-Art Ab Initio Potential Energy Surfaces. 冷碰撞中的菲什巴赫共振：对最先进的从头算势能面进行基准测试。

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2025-07-27 DOI: 10.1021/acs.jpclett.5c01581

Karl P Horn,Meenu Upadhyay,Baruch Margulis,Daniel M Reich,Edvardas Narevicius,Markus Meuwly,Christiane P Koch

引用次数: 0

Accurate Performance Assessment of Lithium-Oxygen Batteries by Obtaining the Globally Stable Structures of Reaction Intermediates. 通过获得反应中间体的全局稳定结构来准确评估锂氧电池的性能。

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2025-07-27 DOI: 10.1021/acs.jpclett.5c01648

Yan Wang,Xiaojuan Hu,Zhiyu Wang,Zhong-Kang Han

{"title":"Accurate Performance Assessment of Lithium-Oxygen Batteries by Obtaining the Globally Stable Structures of Reaction Intermediates.","authors":"Yan Wang,Xiaojuan Hu,Zhiyu Wang,Zhong-Kang Han","doi":"10.1021/acs.jpclett.5c01648","DOIUrl":"https://doi.org/10.1021/acs.jpclett.5c01648","url":null,"abstract":"Single-atom catalysts hold great promise for enhancing redox efficiency in nonaqueous lithium-oxygen batteries, but inconsistent performance evaluations persist due to the vast configurational space of LixOy discharge products. Here, we address this challenge by integrating first-principles calculations with a differential evolution algorithm to perform exhaustive global structure searches. We screened over 1,500 adsorption geometries of LiO2, Li2O2, and (Li2O2)2 on transition-metal and nitrogen codoped graphene (TM-N4C, TM = Ru, Fe, Co, Pt, Ni) and identified the true ground-state configurations. These globally optimized structures exhibit significantly greater thermodynamic stability than the manually selected models commonly used in prior studies, revealing that reliance on a limited set of representative geometries can lead to erroneous performance predictions. Free-energy analyses further highlight Co-N4C as the optimal catalyst, with ultralow overpotentials for oxygen reduction (0.17 V) and evolution (0.10 V), and designate Li2O2 formation and (Li2O2)2 decomposition as the rate-limiting steps in discharge and charge, respectively. The exceptional activity of Co-N4C arises from its balanced adsorption energies, which promote uniform deposition of discharge products during cycling and facilitate their efficient desorption upon charging. By eliminating the biases of manual structure selection, this work establishes a rigorous framework for accurate electrocatalytic performance assessment in lithium-oxygen batteries.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"24 1","pages":"7868-7874"},"PeriodicalIF":6.475,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144720378","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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