Pub Date : 2024-10-20DOI: 10.1016/j.cplett.2024.141698
Natalia V. Kravets , Leonid V. Kulik , Vladimir A. Zinovyev , Mikhail N. Uvarov
The influence of the additives to the thin film of the semiconducting polymer PCDTBT on the kinetics of its photooxidation in air was revealed through changes in the UV–vis absorption spectra and the EPR spectra of the paramagnetic defects. These defects appeared in the initial stage of the PCDTBT photooxidation, and the kinetics of their generation and decay reflected the impact of the additives on PCDTBT stability. While a small amount of PCBM and beta-carotene resulted in the accelerated photooxidation, the addition of fluorinated carbon nanotubes stabilized PCDTBT.
{"title":"Paramagnetic defects and photobleaching effects of polymer PCDTBT thin films with the admixtures of fullerene PCBM, beta-carotene and fluorinated carbon nanotubes","authors":"Natalia V. Kravets , Leonid V. Kulik , Vladimir A. Zinovyev , Mikhail N. Uvarov","doi":"10.1016/j.cplett.2024.141698","DOIUrl":"10.1016/j.cplett.2024.141698","url":null,"abstract":"<div><div>The influence of the additives to the thin film of the semiconducting polymer PCDTBT on the kinetics of its photooxidation in air was revealed through changes in the UV–vis absorption spectra and the EPR spectra of the paramagnetic defects. These defects appeared in the initial stage of the PCDTBT photooxidation, and the kinetics of their generation and decay reflected the impact of the additives on PCDTBT stability. While a small amount of PCBM and beta-carotene resulted in the accelerated photooxidation, the addition of fluorinated carbon nanotubes stabilized PCDTBT.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141698"},"PeriodicalIF":2.8,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530482","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}
We report the first quantitative differential and integral cross sections (DCSs and ICSs) for the unfolded lowest-lying triplet and singlet transitions near threshold energies in ammonia molecule by electron impact at 9.8, 12, and 15 eV for the scattering angles of 10° to 130°. The DCS are shown to be typical of forward scattering for the singlet and isotropic for the triplet transitions, respectively. Towards the threshold energy, the ICS for the singlet state exhibits a monotonically decreasing feature, whereas a sharp increase is expected for the triplet state, which are compared with the R-matrix calculations from the literature.
{"title":"Absolute cross section for the unfolded lowest-lying triplet excitation in ammonia by low-energy electron impact","authors":"Masamitsu Hoshino , Akihiro Yodo , Paulo Limão-Vieira , Hiroshi Tanaka","doi":"10.1016/j.cplett.2024.141697","DOIUrl":"10.1016/j.cplett.2024.141697","url":null,"abstract":"<div><div>We report the first quantitative differential and integral cross sections (DCSs and ICSs) for the unfolded lowest-lying triplet and singlet transitions near threshold energies in ammonia molecule by electron impact at 9.8, 12, and 15 eV for the scattering angles of 10° to 130°. The DCS are shown to be typical of forward scattering for the singlet and isotropic for the triplet transitions, respectively. Towards the threshold energy, the ICS for the singlet state exhibits a monotonically decreasing feature, whereas a sharp increase is expected for the triplet state, which are compared with the R-matrix calculations from the literature.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141697"},"PeriodicalIF":2.8,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554695","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}
Pub Date : 2024-10-19DOI: 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
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.
{"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}
Pub Date : 2024-10-18DOI: 10.1016/j.cplett.2024.141672
Weifu Cen , Xin He , Ping Zou , Bing Yao , Jiankai Ou , Lin Lyu , Zean Tian , Yinye Yang
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 and η of SnS2 show three different variation rules, which are similar to the variation of the band gap, and the first peak of increases with the increase of stress. , 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.
{"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>SnS<sub>2</sub> 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 SnS<sub>2</sub> 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 <em>s</em>, Sn-5<em>p</em> and S-3<em>p</em> are sensitive differently to stress, the electrons are easy to be excited, and the electronic structure and optical properties are affected. The <span><math><msub><mi>ε</mi><mn>1</mn></msub></math></span> and <em>η</em> of SnS<sub>2</sub> show three different variation rules, which are similar to the variation of the band gap, and the first peak of <span><math><msub><mi>ε</mi><mn>1</mn></msub></math></span> increases with the increase of stress. <span><math><msub><mi>ε</mi><mn>2</mn></msub></math></span>, the edge of absorption and <em>k</em> 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 SnS<sub>2</sub> 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}
Pub Date : 2024-10-18DOI: 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
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.
{"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 Bi<sub>3</sub>O<sub>4</sub>Br has been successfully prepared by a one-step hydrothermal method for the first time, in which the doping of Nd<sup>3+</sup> into the matrix of Bi<sub>3</sub>O<sub>4</sub>Br 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 Nd<sup>3+</sup> improves the band structure and photocatalytic performance of Nd/Bi<sub>3</sub>O<sub>4</sub>Br. Notably, the unique 3D rosette-like Bi<sub>3</sub>O<sub>4</sub>Br could enhance the adsorption capacity of the catalyst and provide more opportunities for the introduction of Nd<sup>3+</sup> 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/Bi<sub>3</sub>O<sub>4</sub>Br enhanced the maximum removal efficiency of heavy metal mercury by 29.66 % relative to Bi<sub>3</sub>O<sub>4</sub>Br 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}
Pub Date : 2024-10-18DOI: 10.1016/j.cplett.2024.141694
Saber Saad Essaoud , Mohammed Elamin Ketfi , Anas Y. Al-Reyahi , Said M. Al Azar
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 modulus in 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.
{"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 Ba<sub>2</sub>MnReO<sub>6</sub>, Ba<sub>2</sub>NiReO<sub>6</sub>, and Sr<sub>2</sub>MnReO<sub>6</sub> from the Double Perovskite family. The study verified the mechanical stability of the three compounds and investigated Young’s modulus, Poisson, bulk, and shear modulus<!--> <!-->in 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 Sr<sub>2</sub>MnReO<sub>6</sub> had a greater longitudinal velocity than the other two compounds. Thermodynamic characteristics revealed that Ba<sub>2</sub>MnReO<sub>6</sub>, Ba<sub>2</sub>NiReO<sub>6</sub>, and Sr<sub>2</sub>MnReO<sub>6</sub>exhibit low lattice thermal conductivity (K<em><sub>l</sub></em>) 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 10<sup>20</sup> cm<sup>−3</sup>, the two materials, Ba<sub>2</sub>MnReO<sub>6</sub> and Sr<sub>2</sub>MnReO<sub>6</sub>, 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}
Pub Date : 2024-10-18DOI: 10.1016/j.cplett.2024.141696
Lifang Xu , Linhao Zhu , Haoming Wei
The inorganic electron transport layer BaSnO3 films were epitaxially grown on Nb:SrTiO3 substrates by pulsed laser deposition. The effect of growth oxygen pressure on the oxygen vacancies in the BaSnO3 was demonstrated by the X-ray photoelectron spectroscopy. The intrinsic relationship between oxygen vacancy concentration and lattice stress in the BaSnO3 films was analyzed based on the X-ray diffractometer and the X-ray photoelectron spectroscopy. By adjusting the oxygen pressure, the BaSnO3 films with low resistivity and high electron mobility were obtained. The optimal photoelectric conversion efficiency of CsPbI2Br solar cell with BaSnO3 films as electron transport layer reached 11.71%.
{"title":"Epitaxial growth of BaSnO3 film as inorganic electron transport layer for CsPbI2Br solar cell application","authors":"Lifang Xu , Linhao Zhu , Haoming Wei","doi":"10.1016/j.cplett.2024.141696","DOIUrl":"10.1016/j.cplett.2024.141696","url":null,"abstract":"<div><div>The inorganic electron transport layer BaSnO<sub>3</sub> films were epitaxially grown on Nb:SrTiO<sub>3</sub> substrates by pulsed laser deposition. The effect of growth oxygen pressure on the oxygen vacancies in the BaSnO<sub>3</sub> was demonstrated by the X-ray photoelectron spectroscopy. The intrinsic relationship between oxygen vacancy concentration and lattice stress in the BaSnO<sub>3</sub> films was analyzed based on the X-ray diffractometer and the X-ray photoelectron spectroscopy. By adjusting the oxygen pressure, the BaSnO<sub>3</sub> films with low resistivity and high electron mobility were obtained. The optimal photoelectric conversion efficiency of CsPbI<sub>2</sub>Br solar cell with BaSnO<sub>3</sub> films as electron transport layer reached 11.71%.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141696"},"PeriodicalIF":2.8,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530484","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}
Pub Date : 2024-10-18DOI: 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
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.
由于范德华异质结构具有可调带隙和出色的激子活性，因此非常适合光学应用，并为热电应用提供了设计灵活性。本研究对新型 CrSSe-N2CO2（N = Ti、Zr、Hf）范德华（vdW）异质结构的结构、电子、光学和热电特性进行了全面研究。在密度泛函理论框架内采用了广义梯度近似（GGA）。优化后的晶格常数显示，晶格差异很小，约为 1%，这与之前可用的实验和理论数据一致。为了控制单层取向，研究人员考虑了六种不同的堆积模式，并利用非初始分子动力学（AIMD）对原子位置进行了优化，以确定 300 K 时最稳定的热配置，这证实了这些 vdW 异质结构可以通过实验合成。电子特性，特别是带状结构，显示出 0.1 至 1.2 eV 之间的直接和间接带隙。目前的研究为开发这些 vdW 异质结构（特别是 CrSSe-Hf2CO2）奠定了基础。
{"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-N<sub>2</sub>CO<sub>2</sub> (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-Hf<sub>2</sub>CO<sub>2</sub>, 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}
Pub Date : 2024-10-17DOI: 10.1016/j.cplett.2024.141693
Alvaro Muñoz-Castro
Non-classical fullerene exploits the rich structural diversity in fullerenes. Here, we evaluate theoretically C84Cl30, as a representative low-symmetric non-classical fullerene involving a consecutive trail of thirty chlorinated sp3-C atoms. Our results offer an evaluation of both 13C NMR and induced magnetic field, accounting for the magnetic properties and the overall non-aromatic behavior as a consequence of the sp3-C trail, with local aromaticity ascribed to the isolated sp2-motifs. In addition, the formation of plausible σ-holes is depicted. Thus, the introduction of chlorinated sites, serve to envisage asymmetric molecular units with particular local aromatic motifs towards enriching π-surface diversity in fullerenes.
{"title":"C84Cl30, A non-classical fullerene chloride featuring local aromatic motifs. Evaluation of 13C NMR and aromatic patterns from DFT calculations","authors":"Alvaro Muñoz-Castro","doi":"10.1016/j.cplett.2024.141693","DOIUrl":"10.1016/j.cplett.2024.141693","url":null,"abstract":"<div><div>Non-classical fullerene exploits the rich structural diversity in fullerenes. Here, we evaluate theoretically C<sub>84</sub>Cl<sub>30</sub>, as a representative low-symmetric non-classical fullerene involving a consecutive trail of <em>thirty</em> chlorinated sp<sup>3</sup>-C atoms. Our results offer an evaluation of both <sup>13</sup>C NMR and induced magnetic field, accounting for the magnetic properties and the overall non-aromatic behavior as a consequence of the sp<sup>3</sup>-C trail, with local aromaticity ascribed to the isolated sp<sup>2</sup>-motifs. In addition, the formation of plausible σ-holes is depicted. Thus, the introduction of chlorinated sites, serve to envisage asymmetric molecular units with particular local aromatic motifs towards enriching π-surface diversity in fullerenes.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141693"},"PeriodicalIF":2.8,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530466","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}
Pub Date : 2024-10-17DOI: 10.1016/j.cplett.2024.141684
Menglong Liu, Yiyao Liu, Jingyi Xiao, Yi Ren, Xue Gao
A structure-switching-triggered aptasensor was constructed based on carbon dots (CDs) to detect enrofloxacin (ENR). CDs-functionalized aptamer and two complementary chains (cDNA1 and cDNA2) modified by hemin monomer were self-assembled as sensor. The peroxidase-mimicking activity of hemin monomer can catalyze the oxidation of o-phenylenediamine to form 2,3-diaminophenazine (oxOPD) with yellow fluorescence. Simultaneously, during to the occurrence of fluorescence resonance energy transfer, the fluorescence of CDs was quenched. The detection linear range of ENR is 0.1–12 ng mL−1, and the detection limit is 40.7pg mL−1. Furthermore, the aptasensor demonstrated high accuracy and repeatability for the detection of actual aquatic product samples.
{"title":"Ratiometric fluorescence aptasensor based on structure-switching-triggered mimetic enzyme activity for sensitive detection of enrofloxacin","authors":"Menglong Liu, Yiyao Liu, Jingyi Xiao, Yi Ren, Xue Gao","doi":"10.1016/j.cplett.2024.141684","DOIUrl":"10.1016/j.cplett.2024.141684","url":null,"abstract":"<div><div>A structure-switching-triggered aptasensor was constructed based on carbon dots (CDs) to detect enrofloxacin (ENR). CDs-functionalized aptamer and two complementary chains (cDNA1 and cDNA2) modified by hemin monomer were self-assembled as sensor. The peroxidase-mimicking activity of hemin monomer can catalyze the oxidation of o-phenylenediamine to form 2,3-diaminophenazine (oxOPD) with yellow fluorescence. Simultaneously, during to the occurrence of fluorescence resonance energy transfer, the fluorescence of CDs was quenched. The detection linear range of ENR is 0.1–12 ng mL<sup>−1</sup>, and the detection limit is 40.7pg mL<sup>−1</sup>. Furthermore, the aptasensor demonstrated high accuracy and repeatability for the detection of actual aquatic product samples.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141684"},"PeriodicalIF":2.8,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530465","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}
扫码关注我们
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号