Pub Date : 2025-04-12DOI: 10.1016/j.cplett.2025.142092
Alexander N. Isaev
In binary complexes of methane and ethane with HCl and LiCl, the effect of monomers orientation on C…H−Cl/Li−Cl bonding was studied using the MP2/aug-cc-pVTZ method. Calculations predict the formation of ethane complexes with “parallel” and “perpendicular” orientation of HCl/LiCl molecules relative to the CC covalent bond line of ethane. Decomposition of binding energy into components shows that in H-bonded complexes exchange repulsion and dispersion prevail over electrostatics and charge transfer. Stabilization of complexes with a Li-bond is mainly determined by the polarization component. Due to dispersion interactions, the perpendicular configuration of ethane complexes becomes more stable than the linear configuration.
{"title":"Insight into the nature of the C...H−Cl/Li−Cl interactions in complexes of methane and ethane with hydrogen chloride and lithium chloride","authors":"Alexander N. Isaev","doi":"10.1016/j.cplett.2025.142092","DOIUrl":"10.1016/j.cplett.2025.142092","url":null,"abstract":"<div><div>In binary complexes of methane and ethane with HCl and LiCl, the effect of monomers orientation on C…H−Cl/Li−Cl bonding was studied using the MP2/aug-cc-pVTZ method. Calculations predict the formation of ethane complexes with “parallel” and “perpendicular” orientation of HCl/LiCl molecules relative to the C<img>C covalent bond line of ethane. Decomposition of binding energy into components shows that in H-bonded complexes exchange repulsion and dispersion prevail over electrostatics and charge transfer. Stabilization of complexes with a Li-bond is mainly determined by the polarization component. Due to dispersion interactions, the perpendicular configuration of ethane complexes becomes more stable than the linear configuration.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142092"},"PeriodicalIF":2.8,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143863814","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 : 2025-04-11DOI: 10.1016/j.cplett.2025.142090
Muhammad Zeeshan Asghar , Ashir Saeed , Noor ul Ain , Saleh S. Alarfaji , Muhammad Isa Khan
The potential of Tungsten tetraboride (WB4) as a material for harmful gas detection has been explored using density functional theory (DFT). Adsorption and sensing properties of gases, including CO2, CO, H2S, SO, SO2, NH3, NO2, and NO, were systematically investigated. The electronic properties reveal that WB4 remains metallic upon adsorption of all gases. Successful adsorption is evidenced by negative adsorption energies ranging from −0.06 to −3.63 eV. Adsorption of NH3, SO, NO, CO, and H2S behaves as chemical behavior, while CO2, SO2, and NO2 show physical. Key analyses, including the density of states (DOS), band structure, adsorption properties, electron localization function (ELF), charge analysis, conductivity, work function, and recovery time, highlight the material's sensing potential. All gases demonstrated maximum conductivity and sensitivity due to the metallic nature of all the systems. WB4 also exhibited optimal recovery times for CO and H2S at 298 K. Molecular dynamics simulations further validated the system's robustness, showing stable temperature and energy profiles. These findings establish WB4 as a promising candidate for ambient gas sensing and scavenging applications.
{"title":"Tungsten Tetraboride nanosheet as a potential gas adsorption material: A density functional theory (DFT) study","authors":"Muhammad Zeeshan Asghar , Ashir Saeed , Noor ul Ain , Saleh S. Alarfaji , Muhammad Isa Khan","doi":"10.1016/j.cplett.2025.142090","DOIUrl":"10.1016/j.cplett.2025.142090","url":null,"abstract":"<div><div>The potential of Tungsten tetraboride (WB<sub>4</sub>) as a material for harmful gas detection has been explored using density functional theory (DFT). Adsorption and sensing properties of gases, including CO<sub>2</sub>, CO, H<sub>2</sub>S, SO, SO<sub>2</sub>, NH<sub>3</sub>, NO<sub>2</sub>, and NO, were systematically investigated. The electronic properties reveal that WB<sub>4</sub> remains metallic upon adsorption of all gases. Successful adsorption is evidenced by negative adsorption energies ranging from −0.06 to −3.63 eV. Adsorption of NH<sub>3</sub>, SO, NO, CO, and H<sub>2</sub>S behaves as chemical behavior, while CO<sub>2</sub>, SO<sub>2</sub>, and NO<sub>2</sub> show physical. Key analyses, including the density of states (DOS), band structure, adsorption properties, electron localization function (ELF), charge analysis, conductivity, work function, and recovery time, highlight the material's sensing potential. All gases demonstrated maximum conductivity and sensitivity due to the metallic nature of all the systems. WB<sub>4</sub> also exhibited optimal recovery times for CO and H<sub>2</sub>S at 298 K. Molecular dynamics simulations further validated the system's robustness, showing stable temperature and energy profiles. These findings establish WB<sub>4</sub> as a promising candidate for ambient gas sensing and scavenging applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142090"},"PeriodicalIF":2.8,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143823968","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 : 2025-04-09DOI: 10.1016/j.cplett.2025.142091
Jingzhi Li , Xinyu Tao , Yong Zhang , Chuan-sheng Chen , Jiaqin Liu , Hark Hoe Tan , Yucheng Wu
Ultrafine NiO nanocrystals with an average size of approximately 3.3 nm were synthesized using a controlled solvothermal method. The spin-coated NiO films exhibited remarkable electrochromic properties, including a high contrast (79.7 % at 550 nm), excellent transmittance in the bleached state (98.7 % at 550 nm), and fast coloring (1.6 s) and bleaching (1.9 s) response time. These superior performances can be attributed to the ultrafine grain size and good dispersion of the nanocrystals. Notably, an assembled device demonstrated superior dual-functional electrochromic and energy storage properties. Furthermore, the nanocrystals showed promising potential for microelectronic printing, highlighting their applicability in smart display technology.
{"title":"Solvothermal synthesis and characterization of ultrafine nickel oxide nanocrystals with dual-functional electrochromic/energy storage performance","authors":"Jingzhi Li , Xinyu Tao , Yong Zhang , Chuan-sheng Chen , Jiaqin Liu , Hark Hoe Tan , Yucheng Wu","doi":"10.1016/j.cplett.2025.142091","DOIUrl":"10.1016/j.cplett.2025.142091","url":null,"abstract":"<div><div>Ultrafine NiO nanocrystals with an average size of approximately 3.3 nm were synthesized using a controlled solvothermal method. The spin-coated NiO films exhibited remarkable electrochromic properties, including a high contrast (79.7 % at 550 nm), excellent transmittance in the bleached state (98.7 % at 550 nm), and fast coloring (1.6 s) and bleaching (1.9 s) response time. These superior performances can be attributed to the ultrafine grain size and good dispersion of the nanocrystals. Notably, an assembled device demonstrated superior dual-functional electrochromic and energy storage properties. Furthermore, the nanocrystals showed promising potential for microelectronic printing, highlighting their applicability in smart display technology.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142091"},"PeriodicalIF":2.8,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824305","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 : 2025-04-09DOI: 10.1016/j.cplett.2025.142088
Chenhao Zhang , Jiaqi He , Yunjie Bao , Bin Han , Yuxia Liu , Dianchun Ju , Chunyu Chen
The carbonate-based organic electrolytes suffer from issues like flammability and degradation over extended cycling, which hinder the development of lithium-ion batteries. In this study, a lithium bis(trifluoromethanesulfonyl)imide–N,N′-dimethylpropionamide(LiTFSI-DMPA) deep eutectic solvent(DES) was developed and applied as an electrolyte for lithium-ion batteries. The results indicate that the interaction between LiTFSI and DMPA enhances Li+ transport, while the synergistic effects of multiple functional groups in DMPA and LiTFSI endow the electrolyte with good thermal stability. The assembled Li|LFP half-cell retained over 86.1 % of its capacity after 400 cycles at 1C, and exhibited superior rate performance compared to conventional carbonate-based organic electrolytes.
{"title":"A novel deep eutectic solvents as electrolyte for lithium-ion batteries and its electrochemical performance","authors":"Chenhao Zhang , Jiaqi He , Yunjie Bao , Bin Han , Yuxia Liu , Dianchun Ju , Chunyu Chen","doi":"10.1016/j.cplett.2025.142088","DOIUrl":"10.1016/j.cplett.2025.142088","url":null,"abstract":"<div><div>The carbonate-based organic electrolytes suffer from issues like flammability and degradation over extended cycling, which hinder the development of lithium-ion batteries. In this study, a lithium bis(trifluoromethanesulfonyl)imide–<em>N</em>,<em>N</em>′-dimethylpropionamide(LiTFSI-DMPA) deep eutectic solvent(DES) was developed and applied as an electrolyte for lithium-ion batteries. The results indicate that the interaction between LiTFSI and DMPA enhances Li<sup>+</sup> transport, while the synergistic effects of multiple functional groups in DMPA and LiTFSI endow the electrolyte with good thermal stability. The assembled Li|LFP half-cell retained over 86.1 % of its capacity after 400 cycles at 1C, and exhibited superior rate performance compared to conventional carbonate-based organic electrolytes.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142088"},"PeriodicalIF":2.8,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143800717","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 : 2025-04-09DOI: 10.1016/j.cplett.2025.142089
L.I. Valiulina , K. Khoroshkin , R. Valiyev , V.N. Cherepanov , E.V. Stepanova
Photophysics of zinc (II)-porphyrin oligomers PZn(ethyne) (n = 2–5) was investigated computationally using TDDFT and CC2 methods. The excitation energies of the S1 state of porphyrin oligomers decrease from 16,400 cm−1 (n = 2) to 12,500 cm−1 (n = 5), while oscillator strength (S0 → S1) and radiative rate constant increase with n. The low fluorescence quantum yield for PZ2(ethyne) (1 %) is attributed to fast intersystem crossing (S1 → T2), driven by small energy gap (ΔE≈0.02 eV) and large spin-orbit coupling matrix element (5.4 cm−1). The energy gap () is influenced by meso-substituents, which can cause the quantum yield to vary by orders of magnitude.
{"title":"Unraveling the Photophysics of zinc porphyrin oligomers","authors":"L.I. Valiulina , K. Khoroshkin , R. Valiyev , V.N. Cherepanov , E.V. Stepanova","doi":"10.1016/j.cplett.2025.142089","DOIUrl":"10.1016/j.cplett.2025.142089","url":null,"abstract":"<div><div>Photophysics of zinc (II)-porphyrin oligomers PZ<sub>n(ethyne)</sub> (<em>n</em> = 2–5) was investigated computationally using TDDFT and CC2 methods. The excitation energies of the S<sub>1</sub> state of porphyrin oligomers decrease from 16,400 cm<sup>−1</sup> (<em>n</em> = 2) to 12,500 cm<sup>−1</sup> (<em>n</em> = 5), while oscillator strength (S<sub>0</sub> → S<sub>1</sub>) and radiative rate constant increase with n. The low fluorescence quantum yield for PZ<sub>2(ethyne)</sub> (1 %) is attributed to fast intersystem crossing (S<sub>1</sub> → T<sub>2</sub>), driven by small energy gap (Δ<em>E</em>≈0.02 eV) and large spin-orbit coupling matrix element (5.4 cm<sup>−1</sup>). The energy gap (<span><math><mi>Δ</mi><msub><mi>E</mi><mrow><msub><mi>S</mi><mn>1</mn></msub><mo>−</mo><msub><mi>T</mi><mn>2</mn></msub></mrow></msub></math></span>) is influenced by meso-substituents, which can cause the quantum yield to vary by orders of magnitude.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142089"},"PeriodicalIF":2.8,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820567","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 : 2025-04-09DOI: 10.1016/j.cplett.2025.142071
Peter M.W. Gill, Kosta D. Tsoukalas, Martin Mrovec
Density partitioning and the Inclusion-Exclusion principle are combined to expand a density-functional energy into its th-order energies. For a class of functionals that we call monotonic, we construct rigorous lower and upper bounds for the th-order energy and test their numerical performance for a number of Rung 1 functionals.
{"title":"Upper and lower bounds for nth-order DFT energies","authors":"Peter M.W. Gill, Kosta D. Tsoukalas, Martin Mrovec","doi":"10.1016/j.cplett.2025.142071","DOIUrl":"10.1016/j.cplett.2025.142071","url":null,"abstract":"<div><div>Density partitioning and the Inclusion-Exclusion principle are combined to expand a density-functional energy into its <span><math><mi>n</mi></math></span>th-order energies. For a class of functionals that we call monotonic, we construct rigorous lower and upper bounds for the <span><math><mi>n</mi></math></span>th-order energy and test their numerical performance for a number of Rung 1 functionals.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142071"},"PeriodicalIF":2.8,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820568","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 : 2025-04-05DOI: 10.1016/j.cplett.2025.142074
Tao Yang , Dongdong Zhang , Hongxue Zhao , Wankai Li, Menghao Wei, Pan Ma, Lanhai He, Dajun Ding
The ionization of large-sized ammonia clusters in 800 nm femtosecond laser fields is investigated by using the velocity map imaging method. The photoelectron spectra obtained at laser intensities of 1013 W/cm2 exhibit two distinct regions with structureless, exponentially decaying distributions. By utilizing electron temperature, these distributions are characterized and the different mechanisms are revealed. In the low-energy region ( 0.4 eV), the electron temperature increases with rising laser intensity, primarily due to the enhanced probability of frustrated recombination, where quasi-free electrons are temporarily trapped before eventual ionization. In contrast, in the high-energy region (0.4 eV 20 eV) the electron temperature decreases with increasing laser intensity, highlighting the crucial role of cluster expansion during electron thermalization. The photoelectron angular distributions reveal the isotropic nature of thermalized electrons, while field-induced electron scattering significantly influences even high-energy electrons ( 2U) beyond thermalization. Our results provide new insights into the underlying mechanisms governing electron thermalization in ammonia clusters under intense laser fields.
{"title":"Electron thermalization in ammonia clusters induced by femtosecond laser fields","authors":"Tao Yang , Dongdong Zhang , Hongxue Zhao , Wankai Li, Menghao Wei, Pan Ma, Lanhai He, Dajun Ding","doi":"10.1016/j.cplett.2025.142074","DOIUrl":"10.1016/j.cplett.2025.142074","url":null,"abstract":"<div><div>The ionization of large-sized ammonia clusters in 800 nm femtosecond laser fields is investigated by using the velocity map imaging method. The photoelectron spectra obtained at laser intensities of <span><math><mo>∼</mo></math></span>10<sup>13</sup> W/cm<sup>2</sup> exhibit two distinct regions with structureless, exponentially decaying distributions. By utilizing electron temperature, these distributions are characterized and the different mechanisms are revealed. In the low-energy region (<span><math><mi>ϵ</mi></math></span> <span><math><mo>≤</mo></math></span> 0.4 eV), the electron temperature increases with rising laser intensity, primarily due to the enhanced probability of frustrated recombination, where quasi-free electrons are temporarily trapped before eventual ionization. In contrast, in the high-energy region (0.4 eV <span><math><mo>≤</mo></math></span> <span><math><mi>ϵ</mi></math></span> <span><math><mo>≤</mo></math></span> 20 eV) the electron temperature decreases with increasing laser intensity, highlighting the crucial role of cluster expansion during electron thermalization. The photoelectron angular distributions reveal the isotropic nature of thermalized electrons, while field-induced electron scattering significantly influences even high-energy electrons (<span><math><mi>ϵ</mi></math></span> <span><math><mo>≥</mo></math></span> 2U<span><math><msub><mrow></mrow><mrow><mi>p</mi></mrow></msub></math></span>) beyond thermalization. Our results provide new insights into the underlying mechanisms governing electron thermalization in ammonia clusters under intense laser fields.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142074"},"PeriodicalIF":2.8,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143800715","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 : 2025-04-04DOI: 10.1016/j.cplett.2025.142075
L.V.S. Dalagnol , E. Bandeira , N.C. Jones , S.V. Hoffmann , M.H.F. Bettega , P. Limão-Vieira
We report new spectral assignments from a high-resolution vacuum ultraviolet (VUV) photoabsorption spectrum of pyrazine (C4H4N2) lowest-lying valence excitations and in the photon energy range 3.7–6.2 eV (330–200 nm). The electronic state spectroscopy of C4H4N2 has been investigated together with quantum chemical calculations at the time-dependant density functional theory (TD-DFT) providing vertical excitation energies and oscillator strengths. The vibronic excitation in the 1B1u and 1B2u states is accompanied by fine structure assigned to C–H stretching, , C–C stretching, , C–H bending, , ring breathing, , and ring deformation modes. Harmonic frequencies for pyrazine neutral electronic ground- and first excited-states have been obtained at the B3LYP/aug-cc-pVTZ level of theory. Absolute photoabsorption cross-section values are also reported from 3.7 up to 10.8 eV (310–113 nm) and compared with previous data in the literature.
{"title":"Key spectroscopic features of pyrazine lowest-lying 1B1u and 1B2u states","authors":"L.V.S. Dalagnol , E. Bandeira , N.C. Jones , S.V. Hoffmann , M.H.F. Bettega , P. Limão-Vieira","doi":"10.1016/j.cplett.2025.142075","DOIUrl":"10.1016/j.cplett.2025.142075","url":null,"abstract":"<div><div>We report new spectral assignments from a high-resolution vacuum ultraviolet (VUV) photoabsorption spectrum of pyrazine (C<sub>4</sub>H<sub>4</sub>N<sub>2</sub>) lowest-lying valence excitations <span><math><mrow><mfenced><mrow><mn>1</mn><mmultiscripts><msub><mi>B</mi><mrow><mn>1</mn><mi>u</mi></mrow></msub><mprescripts></mprescripts><none></none><mn>1</mn></mmultiscripts><mo>←</mo><mover><mi>X</mi><mo>∼</mo></mover><mmultiscripts><msub><mi>A</mi><mi>g</mi></msub><mprescripts></mprescripts><none></none><mn>1</mn></mmultiscripts></mrow></mfenced></mrow></math></span> and <span><math><mrow><mfenced><mrow><mn>1</mn><mmultiscripts><msub><mi>B</mi><mrow><mn>2</mn><mi>u</mi></mrow></msub><mprescripts></mprescripts><none></none><mn>1</mn></mmultiscripts><mo>←</mo><mover><mi>X</mi><mo>∼</mo></mover><mmultiscripts><msub><mi>A</mi><mi>g</mi></msub><mprescripts></mprescripts><none></none><mn>1</mn></mmultiscripts></mrow></mfenced></mrow></math></span> in the photon energy range 3.7–6.2 eV (330–200 nm). The electronic state spectroscopy of C<sub>4</sub>H<sub>4</sub>N<sub>2</sub> has been investigated together with quantum chemical calculations at the time-dependant density functional theory (TD-DFT) providing vertical excitation energies and oscillator strengths. The vibronic excitation in the <sup>1</sup><em>B</em><sub>1u</sub> and <sup>1</sup><em>B</em><sub>2u</sub> states is accompanied by fine structure assigned to C–H stretching, <span><math><mrow><msubsup><mi>v</mi><mn>1</mn><mo>′</mo></msubsup><mrow><mfenced><msub><mi>a</mi><mi>g</mi></msub></mfenced></mrow></mrow></math></span>, C–C stretching, <span><math><mrow><msubsup><mi>v</mi><mn>2</mn><mo>′</mo></msubsup><mrow><mfenced><msub><mi>a</mi><mi>g</mi></msub></mfenced></mrow></mrow></math></span>, C–H bending, <span><math><mrow><msubsup><mi>v</mi><mn>3</mn><mo>′</mo></msubsup><mrow><mfenced><msub><mi>a</mi><mi>g</mi></msub></mfenced></mrow></mrow></math></span>, ring breathing, <span><math><mrow><msubsup><mi>v</mi><mn>4</mn><mo>′</mo></msubsup><mrow><mfenced><msub><mi>a</mi><mi>g</mi></msub></mfenced></mrow></mrow></math></span>, and ring deformation <span><math><mrow><msubsup><mi>v</mi><mn>5</mn><mo>′</mo></msubsup><mrow><mfenced><msub><mi>a</mi><mi>g</mi></msub></mfenced></mrow></mrow></math></span> modes. Harmonic frequencies for pyrazine neutral electronic ground- and first excited-states have been obtained at the B3LYP/aug-cc-pVTZ level of theory. Absolute photoabsorption cross-section values are also reported from 3.7 up to 10.8 eV (310–113 nm) and compared with previous data in the literature.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142075"},"PeriodicalIF":2.8,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820570","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 : 2025-04-03DOI: 10.1016/j.cplett.2025.142076
Xi Fu , Jian Lin , Guangyao Liang , Wenhu Liao , Liming Li
This study examines the photogalvanic effect in three distinct isomers of BeP2 monolayers. The results demonstrated that 1H-BeP2 monolayer possesses pronounced anisotropy on photocurrents along the armchair and zigzag directions, whereas penta-BeP2 and planar-BeP2 monolayers exhibit distinctive photocurrent responses. Furthermore, there presents that defect engineering can markedly enhance the photogalvanic effect in three BeP2 photodetectors. It is noteworthy that the 1H-BeP2-zigzag photodetector exhibits exceptional sensitivity on polarization detection. Therefore, this study not only broadens the scope for the applications of BeP2 monolayers in the fields of optoelectronics and nanoelectronics, but also highlights their significant values in the detection of polarization.
{"title":"Exploring the photogalvanic effect based on three BeP2 monolayers: Towards high-performance optoelectronic devices","authors":"Xi Fu , Jian Lin , Guangyao Liang , Wenhu Liao , Liming Li","doi":"10.1016/j.cplett.2025.142076","DOIUrl":"10.1016/j.cplett.2025.142076","url":null,"abstract":"<div><div>This study examines the photogalvanic effect in three distinct isomers of BeP<sub>2</sub> monolayers. The results demonstrated that 1H-BeP<sub>2</sub> monolayer possesses pronounced anisotropy on photocurrents along the armchair and zigzag directions, whereas penta-BeP<sub>2</sub> and planar-BeP<sub>2</sub> monolayers exhibit distinctive photocurrent responses. Furthermore, there presents that defect engineering can markedly enhance the photogalvanic effect in three BeP<sub>2</sub> photodetectors. It is noteworthy that the 1H-BeP<sub>2</sub>-zigzag photodetector exhibits exceptional sensitivity on polarization detection. Therefore, this study not only broadens the scope for the applications of BeP<sub>2</sub> monolayers in the fields of optoelectronics and nanoelectronics, but also highlights their significant values in the detection of polarization.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142076"},"PeriodicalIF":2.8,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143786080","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 : 2025-04-02DOI: 10.1016/j.cplett.2025.142070
Tushar B. Deshmukh , Akanksha Agarwal , Avinash C. Mendhe , Mayur Thosare , Babasaheb R. Sankapal
This work presents a prototype solid-state symmetric supercapacitor (SSS) using cobalt iron phosphate-anchored multiwalled carbon nanotubes (MWCNT/Co3Fe4(PO4)6) with a polyvinyl alcohol‑potassium hydroxide (PVA-KOH) gel electrolyte. This advanced structure overcomes issues of the liquid electrolytes like leakage and degradation, enhancing mechanical resilience and longevity. The device exhibited a specific capacitance of 68.6 F g−1, with energy and power densities of 21.4 Wh kg−1 and 2147.8 W kg−1 at 1 mA cm−2. Notably, the device also retained 91 % capacitance over 2000 cycles, demonstrating superior electrochemical properties, mechanical adaptability, and potential for next-generation portable energy storage technologies.
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