Chemical Physics Letters最新文献_第6页

Absolute cross section for the unfolded lowest-lying triplet excitation in ammonia by low-energy electron impact 低能电子撞击氨中最低层三重激发展开的绝对截面

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-10-19 DOI: 10.1016/j.cplett.2024.141697

Masamitsu Hoshino , Akihiro Yodo , Paulo Limão-Vieira , Hiroshi Tanaka

引用次数: 0

Flexible, transparent, and low-temperature usable electromagnetic shielding film based on orthogonally arranged silver nanowire network/graphene oxide conductive network 基于正交排列银纳米线网络/氧化石墨烯导电网络的柔性、透明和低温可用电磁屏蔽膜

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-10-19 DOI: 10.1016/j.cplett.2024.141701

Yu-Xuan Wang , Jia-Yi Ren , Zhi-Jiang Guo , Ning Li , Xuan-Ji Liu , Long-Hui Hao , Wei Deng , Hao-Xuan Bai , Jian-Guo Liang , Zhan-Chun Chen

{"title":"Flexible, transparent, and low-temperature usable electromagnetic shielding film based on orthogonally arranged silver nanowire network/graphene oxide conductive network","authors":"Yu-Xuan Wang , Jia-Yi Ren , Zhi-Jiang Guo , Ning Li , Xuan-Ji Liu , Long-Hui Hao , Wei Deng , Hao-Xuan Bai , Jian-Guo Liang , Zhan-Chun Chen","doi":"10.1016/j.cplett.2024.141701","DOIUrl":"10.1016/j.cplett.2024.141701","url":null,"abstract":"<div><div>With the increasing diversification of application environments of new electronic products, demands are being placed on flexibility, transparency, and stable operation capability even under harsh conditions of electromagnetic shielding films. Aiming at the issue of high contact resistance of simple silver nanowire (AgNWs) conducting network, this work utilizes orthogonally arranged AgNWs and graphene oxide (GO) to establish unique AgNWs/GO conductive network, achieving more conductive nodes and enhancing the stability of the conductive network. The resulting AgNWs/GO film exhibits a reduced resistance of 9.8 Ω/sq, an impressive light transmittance of 85.7 % (λ = 550 nm), and excellent electromagnetic interference shielding efficiency (EMI SE) reaching 30.3 dB in the X-band (8.2–12.4 GHz). Moreover, the AgNWs/GO film exhibits the potential for long-term operation in harsh environments. After undergoing numerous bending cycles (10,000 times), prolonged exposure (90 days), and repeated energization (800 times), the resistance of the AgNWs/GO film remains extremely stable. Furthermore, the film demonstrates remarkable electrothermal conversion capability in cold environments, rapidly heating to 73.3 ℃ under a 4 V voltage and maintaining stability thereafter. After 800 h of operation, there is negligible change in its electrothermal properties. The development of such a flexible electromagnetic shielding film holds significant implications for various applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141701"},"PeriodicalIF":2.8,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530455","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

Stress affects the electronic transition and effectively regulates the optical properties of SnS2 应力影响电子转变并有效调节 SnS2 的光学特性

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-10-18 DOI: 10.1016/j.cplett.2024.141672

Weifu Cen , Xin He , Ping Zou , Bing Yao , Jiankai Ou , Lin Lyu , Zean Tian , Yinye Yang

{"title":"Stress affects the electronic transition and effectively regulates the optical properties of SnS2","authors":"Weifu Cen , Xin He , Ping Zou , Bing Yao , Jiankai Ou , Lin Lyu , Zean Tian , Yinye Yang","doi":"10.1016/j.cplett.2024.141672","DOIUrl":"10.1016/j.cplett.2024.141672","url":null,"abstract":"<div><div>SnS2 is a Ⅳ-Ⅵ group semiconductors, and has excellent photoelectronic properties, but the properties are significantly affected by stress. So, the properties and influence mechanism are studied using first principles method. The band gap of SnS2 shows three changes points with stress, which occurs at 1.0 GPa, 7.0 GPa and 8.0 GPa, respectively. The reason is that the electrons of Sn-5 s, Sn-5p and S-3p are sensitive differently to stress, the electrons are easy to be excited, and the electronic structure and optical properties are affected. The <math><msub><mi>ε</mi><mn>1</mn></msub></math> and η of SnS2 show three different variation rules, which are similar to the variation of the band gap, and the first peak of <math><msub><mi>ε</mi><mn>1</mn></msub></math> increases with the increase of stress. <math><msub><mi>ε</mi><mn>2</mn></msub></math>, the edge of absorption and k are move to the direction of low energy with the increase of stress. It is means that stress can effectively regulate the electronic structure of SnS2 and improve the utilization of light.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141672"},"PeriodicalIF":2.8,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530461","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

Nd3+ induces three-dimensional hierarchical rosette-shaped Bi3O4Br to generate abundant oxygen vacancies for enhanced photocatalytic activity Nd3+ 诱导三维分层莲座状 Bi3O4Br 生成大量氧空位，从而增强光催化活性

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-10-18 DOI: 10.1016/j.cplett.2024.141695

Mengjie Bai , Jiawei Li , Yanhua Zhang , Jili Wen , Shun Liu , Shang Xiang , Yuan Gao , Sorachon Yoriya , Meilin Zhang , Ping He , Jiang Wu , Yuanqin Xue

{"title":"Nd3+ induces three-dimensional hierarchical rosette-shaped Bi3O4Br to generate abundant oxygen vacancies for enhanced photocatalytic activity","authors":"Mengjie Bai , Jiawei Li , Yanhua Zhang , Jili Wen , Shun Liu , Shang Xiang , Yuan Gao , Sorachon Yoriya , Meilin Zhang , Ping He , Jiang Wu , Yuanqin Xue","doi":"10.1016/j.cplett.2024.141695","DOIUrl":"10.1016/j.cplett.2024.141695","url":null,"abstract":"<div><div>Three-dimensional hierarchical rosette-shaped Bi3O4Br has been successfully prepared by a one-step hydrothermal method for the first time, in which the doping of Nd3+ into the matrix of Bi3O4Br induces abundant oxygen vacancies and triggers energy-band hybridization to produce new dopant levels, which can efficiently receive photo-excited electrons and inhibit the complexation of photogenerated carriers. Impressively, the doped energy levels act as “springboards” for photogenerated electron jumps, exacerbating the inhomogeneity of charge distribution and accelerating charge separation. In addition, the fine-tuning of Nd3+ improves the band structure and photocatalytic performance of Nd/Bi3O4Br. Notably, the unique 3D rosette-like Bi3O4Br could enhance the adsorption capacity of the catalyst and provide more opportunities for the introduction of Nd3+ to induce the generation of abundant oxygen vacancies. Both experimental and density functional theory (DFT) results reveal the synergistic effect of energy band hybridization and oxygen vacancies. In addition, comparative experiments showed that Nd/Bi3O4Br enhanced the maximum removal efficiency of heavy metal mercury by 29.66 % relative to Bi3O4Br under visible light. The present work reveals the reaction mechanism of photocatalytic oxidation for mercury removal, which provides a new direction for realizing energy conversion and environmental purification in the future.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141695"},"PeriodicalIF":2.8,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530467","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 prediction of Thermo-Elastic and charge carriers transport properties of Ba2MnReO6, Ba2NiReO6, and Sr2MnReO6 double Perovskite compounds Ba2MnReO6、Ba2NiReO6 和 Sr2MnReO6 双包晶化合物的热弹性和电荷载流子传输特性的计算预测

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-10-18 DOI: 10.1016/j.cplett.2024.141694

Saber Saad Essaoud , Mohammed Elamin Ketfi , Anas Y. Al-Reyahi , Said M. Al Azar

{"title":"Computational prediction of Thermo-Elastic and charge carriers transport properties of Ba2MnReO6, Ba2NiReO6, and Sr2MnReO6 double Perovskite compounds","authors":"Saber Saad Essaoud , Mohammed Elamin Ketfi , Anas Y. Al-Reyahi , Said M. Al Azar","doi":"10.1016/j.cplett.2024.141694","DOIUrl":"10.1016/j.cplett.2024.141694","url":null,"abstract":"<div><div>The present work involves a computational investigation of the elastic, thermal, and thermoelectric characteristics of Ba2MnReO6, Ba2NiReO6, and Sr2MnReO6 from the Double Perovskite family. The study verified the mechanical stability of the three compounds and investigated Young’s modulus, Poisson, bulk, and shear modulusin various stress orientations. We were also able to compute longitudinal, transverse, and average sound velocities (Vl, Vt, and Vm, in m/s), and the findings revealed that Sr2MnReO6 had a greater longitudinal velocity than the other two compounds. Thermodynamic characteristics revealed that Ba2MnReO6, Ba2NiReO6, and Sr2MnReO6exhibit low lattice thermal conductivity (Kl) at medium temperatures, strong heat absorption, and a moderate coefficient of thermal expansion.The analysis of the electron and hole charge carriers’ transport characteristics revealed that, when doped with an electron concentration close to 1020 cm−3, the two materials, Ba2MnReO6 and Sr2MnReO6, may have an excellent figure of merit surpassing 0.6 at temperatures over 600 K.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141694"},"PeriodicalIF":2.8,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530481","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

Epitaxial growth of BaSnO3 film as inorganic electron transport layer for CsPbI2Br solar cell application 作为无机电子传输层的 BaSnO3 薄膜的外延生长，用于 CsPbI2Br 太阳能电池的应用

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-10-18 DOI: 10.1016/j.cplett.2024.141696

Lifang Xu , Linhao Zhu , Haoming Wei

引用次数: 0

Exploring novel CrSSe-N2CO2 (N = Ti, Zr, Hf) van der Waals heterostructures for multifunctional optoelectronic and thermoelectric applications 探索用于多功能光电和热电应用的新型 CrSSe-N2CO2（N = Ti、Zr、Hf）范德华异质结构

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-10-18 DOI: 10.1016/j.cplett.2024.141692

Xingyou Mo , Arsalan Ahmad , Prakash Kanjariya , Asha Rajiv , Nimat Ullah , Abdelhay Salah Mohamed , Muhammad Salman Khan , Siti Maisarah Aziz

{"title":"Exploring novel CrSSe-N2CO2 (N = Ti, Zr, Hf) van der Waals heterostructures for multifunctional optoelectronic and thermoelectric applications","authors":"Xingyou Mo , Arsalan Ahmad , Prakash Kanjariya , Asha Rajiv , Nimat Ullah , Abdelhay Salah Mohamed , Muhammad Salman Khan , Siti Maisarah Aziz","doi":"10.1016/j.cplett.2024.141692","DOIUrl":"10.1016/j.cplett.2024.141692","url":null,"abstract":"<div><div>Due to their tunable bandgaps and excellent exciton activity, van der Waals heterostructures are ideal for optical applications and provide design flexibility for thermoelectric applications. A comprehensive investigation of the structural, electronic, optical, and thermoelectric properties of novel CrSSe-N2CO2 (N = Ti, Zr, Hf) van der Waals (vdW) heterostructures was carried out in the present work. The generalized gradient approximations (GGA) were employed within the framework of density functional theory. The optimized lattice constants revealed a small lattice discrepancy of approximately 1 % which is consistent with previously available experimental and theoretical data. Six distinct stacking patterns were considered to control monolayer orientation and the atomic positions were optimized to determine the most thermally stable configurations at 300 K using ab initio molecular dynamics (AIMD) which confirms that these vdW heterostructures can be synthesized experimentally. The electronic properties, particularly the band structures, revealed direct and indirect band gaps between 0.1 and 1.2 eV. The current study serves as a foundation for developing these vdW heterostructures specifically CrSSe-Hf2CO2, which was found dynamically, and thermally stable with desired properties for future technological applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141692"},"PeriodicalIF":2.8,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530483","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

C84Cl30, A non-classical fullerene chloride featuring local aromatic motifs. Evaluation of 13C NMR and aromatic patterns from DFT calculations C84Cl30，一种具有局部芳香基团的非典型富勒烯氯化物。通过 DFT 计算评估 13C NMR 和芳香模式

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-10-17 DOI: 10.1016/j.cplett.2024.141693

Alvaro Muñoz-Castro

引用次数: 0

Ratiometric fluorescence aptasensor based on structure-switching-triggered mimetic enzyme activity for sensitive detection of enrofloxacin 基于结构转换触发模拟酶活性的比率荧光传感器，用于灵敏检测恩诺沙星

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-10-17 DOI: 10.1016/j.cplett.2024.141684

Menglong Liu, Yiyao Liu, Jingyi Xiao, Yi Ren, Xue Gao

引用次数: 0

Role of substituent on organosulfate/organosulfonate and amide molecules in the initial stage of atmospheric new particle formation 有机硫酸盐/有机磺酸盐和酰胺分子上的取代基在大气新粒子形成初期的作用

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-10-16 DOI: 10.1016/j.cplett.2024.141691

Shuang Ni , Xiao-Ming Song , Guo-Ce An , Tai-Xing Chi , Xin-Xin Li , Xin Zhou , Yi-Zhen Tang , Feng-Yang Bai , Ke Zhang , Zhen Zhao

引用次数: 0