Pub Date : 2026-01-02DOI: 10.1016/j.cplett.2025.142633
Jiahong Liu, Tao Yuan, Jinhong Zhang, Yifan Ji, Yongjia Zhang, Derong Liu, Wei Xiong
The selective hydrogenation of cinnamaldehyde to cinnamyl alcohol persists as a significant challenge, primarily due to the thermodynamic preference for CC bond activation. This study engineered a dual-constraint synergistic catalytic system by encapsulating Co-H₃NTB metal-organic frameworks within 4 A zeolite. Within this architecture, Co2+ serves as a selective CO bond activation site through its Lewis acidic sites. This hierarchical confinement structure optimizes mass transfer pathways and stabilizes the active species, ultimately achieving an impressive 86.7 % conversion rate alongside 93.8 % selectivity for cinnamyl alcohol. This work presents a rationally designed confinement strategy for achieving highly efficient, chemically selective hydrogenation reactions.
{"title":"A dual confinement effect in molecular sieve and MOFs jointly enwrapped Pt nanocatalysts for high chemo-selective hydrogenation of cinnamaldehyde","authors":"Jiahong Liu, Tao Yuan, Jinhong Zhang, Yifan Ji, Yongjia Zhang, Derong Liu, Wei Xiong","doi":"10.1016/j.cplett.2025.142633","DOIUrl":"10.1016/j.cplett.2025.142633","url":null,"abstract":"<div><div>The selective hydrogenation of cinnamaldehyde to cinnamyl alcohol persists as a significant challenge, primarily due to the thermodynamic preference for C<img>C bond activation. This study engineered a dual-constraint synergistic catalytic system by encapsulating Co-H₃NTB metal-organic frameworks within 4 A zeolite. Within this architecture, Co<sup>2+</sup> serves as a selective C<img>O bond activation site through its Lewis acidic sites. This hierarchical confinement structure optimizes mass transfer pathways and stabilizes the active species, ultimately achieving an impressive 86.7 % conversion rate alongside 93.8 % selectivity for cinnamyl alcohol. This work presents a rationally designed confinement strategy for achieving highly efficient, chemically selective hydrogenation reactions.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142633"},"PeriodicalIF":3.1,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940133","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 : 2026-01-01DOI: 10.1016/j.cplett.2025.142629
Huimin Yang , Honghui Guo , Yuang Yang , Xiaomin Yin , Yuyu Pan , Li Fan , Bing Yang
In the OLED field, HLCT luminescent materials have become a research focus due to their high exciton utilization achieved through high-energy-level hot exciton RISC. This study first explored the optoelectronic properties of three D-A-D type HLCT molecules, followed by the design of four novel molecules and their optoelectronic performance analysis via multiscale calculations. The findings reveal that: Nz centers ensure the T1-T2 gap，thiophene bridges enhance fluorescence, extended π-skeletons promote aggregation-induced emission These insights provide innovative design strategies for highly efficient red HLCT materials.
{"title":"Theoretical study on molecular design and optoelectronic properties of HLCT states based on naphthalenebis[2,3-d]thiadiazole emission centers","authors":"Huimin Yang , Honghui Guo , Yuang Yang , Xiaomin Yin , Yuyu Pan , Li Fan , Bing Yang","doi":"10.1016/j.cplett.2025.142629","DOIUrl":"10.1016/j.cplett.2025.142629","url":null,"abstract":"<div><div>In the OLED field, HLCT luminescent materials have become a research focus due to their high exciton utilization achieved through high-energy-level hot exciton RISC. This study first explored the optoelectronic properties of three D-A-D type HLCT molecules, followed by the design of four novel molecules and their optoelectronic performance analysis via multiscale calculations. The findings reveal that: Nz centers ensure the T<sub>1</sub>-T<sub>2</sub> gap，thiophene bridges enhance fluorescence, extended π-skeletons promote aggregation-induced emission These insights provide innovative design strategies for highly efficient red HLCT materials.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142629"},"PeriodicalIF":3.1,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940134","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 : 2025-12-30DOI: 10.1016/j.cplett.2025.142631
Youngrog Kim , Suyoung Jang , Mayur A. Gaikwad , Youseong Park , Dong Hyun Kang , Jong-Sook Lee , Jin Hyeok Kim
Photoelectrochemical (PEC) water splitting offers a sustainable route for solar hydrogen (H2) production. Cu2ZnSn(S,Se)4 (CZTSSe), an earth-abundant and non-toxic semiconductor, serves as an efficient photocathode owing to its ideal band gap, strong light absorption, and favorable band alignment for H2 evolution. The effect of absorber thickness on magnetron-sputtered Mo/CZTSSe/CdS/TiO2/Pt photocathodes was systematically investigated. The 1.63 μm-thick CZTSSe layer exhibited superior crystallinity, larger grains, and uniform morphology, yielding 18.22 mA cm−2 at 0 VRHE with a 2.22 % half-cell solar-to‑hydrogen efficiency and ∼ 94 % retention after 90 min, highlighting absorber thickness as a key factor for scalable PEC H2 production.
光电化学（PEC）水分解为太阳能制氢（H2）提供了一条可持续的途径。Cu2ZnSn(S,Se)4 （CZTSSe）是一种储量丰富且无毒的半导体材料，具有理想的带隙、强的光吸收和有利于H2演化的能带排列，是一种高效的光电阴极材料。系统研究了吸收体厚度对磁控溅射Mo/CZTSSe/CdS/TiO2/Pt光电阴极的影响。1.63 μm厚的CZTSSe层具有优异的结晶度、更大的晶粒和均匀的形貌，在0 VRHE下产率为18.22 mA cm−2，半电池太阳能制氢效率为2.22%，90 min后保留率为~ 94%，突出了吸收层厚度是可扩展的PEC制氢的关键因素。
{"title":"Sputtering-enabled thickness engineering of CZTSSe photocathodes for enhanced hydrogen production via optimized light absorption and carrier transport","authors":"Youngrog Kim , Suyoung Jang , Mayur A. Gaikwad , Youseong Park , Dong Hyun Kang , Jong-Sook Lee , Jin Hyeok Kim","doi":"10.1016/j.cplett.2025.142631","DOIUrl":"10.1016/j.cplett.2025.142631","url":null,"abstract":"<div><div>Photoelectrochemical (PEC) water splitting offers a sustainable route for solar hydrogen (H<sub>2</sub>) production. Cu<sub>2</sub>ZnSn(S,Se)<sub>4</sub> (CZTSSe), an earth-abundant and non-toxic semiconductor, serves as an efficient photocathode owing to its ideal band gap, strong light absorption, and favorable band alignment for H<sub>2</sub> evolution. The effect of absorber thickness on magnetron-sputtered Mo/CZTSSe/CdS/TiO<sub>2</sub>/Pt photocathodes was systematically investigated. The 1.63 μm-thick CZTSSe layer exhibited superior crystallinity, larger grains, and uniform morphology, yielding 18.22 mA cm<sup>−2</sup> at 0 V<sub>RHE</sub> with a 2.22 % half-cell solar-to‑hydrogen efficiency and ∼ 94 % retention after 90 min, highlighting absorber thickness as a key factor for scalable PEC H<sub>2</sub> production.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142631"},"PeriodicalIF":3.1,"publicationDate":"2025-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145882725","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 : 2025-12-30DOI: 10.1016/j.cplett.2025.142632
Ye Zhang, Xiaobing Yang
Recently, the overuse of tetracycline (TC) has caused persistent adverse effects on both ecological environment and human health. It needs to develop effective methods for removing TC from water. Herein, Ag2S/ZnIn2S4@TiO2@carbon was successfully synthesized and used as catalyst for degradation of TC. The influence of Ag2S and ZnIn2S4 on the photocatalytic activity of TiO2@carbon were investigated. The results show that the Ag2S/ZnIn2S4@TiO2@carbon achieved a photocatalytic degradation efficiency of 98.73 %. Moreover, the photocatalytic activity of Ag2S/ZnIn2S4@TiO2@carbon remained nearly unchanged after four consecutive cycles, with only a 3.2 % decrease in degradation efficiency. Finally, the degradation mechanism of TC over Ag2S/ZnIn2S4@TiO2@carbon was elucidated.
{"title":"MOF derived Ag₂S/ZnIn₂S₄@TiO₂@carbon composite with enhanced photocatalytic performance for degradation of tetracycline","authors":"Ye Zhang, Xiaobing Yang","doi":"10.1016/j.cplett.2025.142632","DOIUrl":"10.1016/j.cplett.2025.142632","url":null,"abstract":"<div><div>Recently, the overuse of tetracycline (TC) has caused persistent adverse effects on both ecological environment and human health. It needs to develop effective methods for removing TC from water. Herein, Ag<sub>2</sub>S/ZnIn<sub>2</sub>S<sub>4</sub>@TiO<sub>2</sub>@carbon was successfully synthesized and used as catalyst for degradation of TC. The influence of Ag<sub>2</sub>S and ZnIn<sub>2</sub>S<sub>4</sub> on the photocatalytic activity of TiO<sub>2</sub>@carbon were investigated. The results show that the Ag<sub>2</sub>S/ZnIn<sub>2</sub>S<sub>4</sub>@TiO<sub>2</sub>@carbon achieved a photocatalytic degradation efficiency of 98.73 %. Moreover, the photocatalytic activity of Ag<sub>2</sub>S/ZnIn<sub>2</sub>S<sub>4</sub>@TiO<sub>2</sub>@carbon remained nearly unchanged after four consecutive cycles, with only a 3.2 % decrease in degradation efficiency. Finally, the degradation mechanism of TC over Ag<sub>2</sub>S/ZnIn<sub>2</sub>S<sub>4</sub>@TiO<sub>2</sub>@carbon was elucidated.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142632"},"PeriodicalIF":3.1,"publicationDate":"2025-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145876726","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 : 2025-12-30DOI: 10.1016/j.cplett.2025.142630
Chukwu Chidi Daniel , Ketema Mikiyas Solomon , Guoqing Wang , Yingchao Dong , Bin Lin
DFT investigation of (ORR) on Ru-N4-C-X (X = SOOH, OH, NO, Et, F) catalysts for 2 %, 4 %, and 6 % metal loadings, revealing that Ru-N4-C-SOOH and Ru-N4-C-OH–Ru (Eads: OOH* ≈ −0.059 to −0.071 eV, O* ≈ −0.103 to −0.066 eV, OH* ≈ −0.051 to −0.053 eV) favor associative four-electron pathways, while higher-load Ru-N4-C-NO, Ru-N4-C-Et, and Ru-N4-C-F exhibit mixed or dissociative mechanisms (OH* ≈ −0.157 eV). Overpotentials (η ≈ 0.20–0.25 V for moderate loadings; η ≈ 0.38 V for Ru-N4-C-F) and Nyquist-derived charge-transfer resistances confirm that optimal metal loading balances intermediate adsorption and electron kinetics, enhancing ORR performance in both acidic and alkaline media.
{"title":"Tuning Ru-N4-C-X catalysts for Na–O₂ batteries: Insights into ORR pathways, adsorption energetics, and electrochemical performance","authors":"Chukwu Chidi Daniel , Ketema Mikiyas Solomon , Guoqing Wang , Yingchao Dong , Bin Lin","doi":"10.1016/j.cplett.2025.142630","DOIUrl":"10.1016/j.cplett.2025.142630","url":null,"abstract":"<div><div>DFT investigation of (ORR) on Ru-N<sub>4</sub>-C-X (X = SOOH, OH, NO, Et, F) catalysts for 2 %, 4 %, and 6 % metal loadings, revealing that Ru-N<sub>4</sub>-C-SOOH and Ru-N<sub>4</sub>-C-OH–Ru (E<sub>ads</sub>: OOH* ≈ −0.059 to −0.071 eV, O* ≈ −0.103 to −0.066 eV, OH* ≈ −0.051 to −0.053 eV) favor associative four-electron pathways, while higher-load Ru-N<sub>4</sub>-C-NO, Ru-N<sub>4</sub>-C-Et, and Ru-N<sub>4</sub>-C-F exhibit mixed or dissociative mechanisms (OH* ≈ −0.157 eV). Overpotentials (η ≈ 0.20–0.25 V for moderate loadings; η ≈ 0.38 V for Ru-N<sub>4</sub>-C-F) and Nyquist-derived charge-transfer resistances confirm that optimal metal loading balances intermediate adsorption and electron kinetics, enhancing ORR performance in both acidic and alkaline media.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142630"},"PeriodicalIF":3.1,"publicationDate":"2025-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940229","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 : 2025-12-29DOI: 10.1016/j.cplett.2025.142628
Ilya S. Navarkin, Fedor A. Igoshin, Alexander N. Smirnov, Victor G. Solomonik
The Feller–Peterson–Dixon composite computational scheme, which has previously proven its effectiveness in describing spectroscopy and thermochemistry of lanthanide-containing diatomics [J. Chem. Theory Comput. 13 (2017) 5240], is applied in a slightly modified form to their lighter analogues – scandium and yttrium monohalides. The scheme is shown to be capable of predicting bond lengths and vibrational frequencies of such molecules with errors of less than 0.0005 Å and 1 cm−1, i.e., with ‘spectroscopic’ accuracy. The calculated dipole moments of ScF, YF and YCl differ from the experimental ones by less than 0.01 D. The dipole moment of ScCl is predicted to be 2.606 D.
{"title":"Achieving spectroscopic accuracy in first-principles studies of transition metal-containing species: ScF, ScCl, YF, and YCl","authors":"Ilya S. Navarkin, Fedor A. Igoshin, Alexander N. Smirnov, Victor G. Solomonik","doi":"10.1016/j.cplett.2025.142628","DOIUrl":"10.1016/j.cplett.2025.142628","url":null,"abstract":"<div><div>The Feller–Peterson–Dixon composite computational scheme, which has previously proven its effectiveness in describing spectroscopy and thermochemistry of lanthanide-containing diatomics [J. Chem. Theory Comput. 13 (2017) 5240], is applied in a slightly modified form to their lighter analogues – scandium and yttrium monohalides. The scheme is shown to be capable of predicting bond lengths and vibrational frequencies of such molecules with errors of less than 0.0005 Å and 1 cm<sup>−1</sup>, i.e., with ‘spectroscopic’ accuracy. The calculated dipole moments of ScF, YF and YCl differ from the experimental ones by less than 0.01 D. The dipole moment of ScCl is predicted to be 2.606 D.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142628"},"PeriodicalIF":3.1,"publicationDate":"2025-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940202","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 : 2025-12-25DOI: 10.1016/j.cplett.2025.142614
Jiahe Chen , Zhan Zhao , Hai Shen , Jimin Liu , Jinfeng Zhao
The novel HBT-fused arylimidazole derivative (HBTB) in five kinds of solvents have been studied. We aim to probe into optimal reaction behaviors and potential regulation of reaction mechanism related to excited state intramolecular proton transfer (ESIPT) for HBTB fluorophore. Combined variations associated with hydrogen bonding moieties with charge rearrangement stemming from photoexcitation for HBTB, the driving force for proceeding ESIPT could be confirmed. Taking into the differences and similarities in five solvents, potential energy curves (PECs) are constructed with searching transition state (TS) forms along with reaction path. The solvent-polarity-associated ESIPT mechanism could be found for HBTB fluorophore.
{"title":"Insights into solvent-polarity-regulated ESIPT behavior for HBT-fused arylimidazole HBTB fluorophore: A theoretical study","authors":"Jiahe Chen , Zhan Zhao , Hai Shen , Jimin Liu , Jinfeng Zhao","doi":"10.1016/j.cplett.2025.142614","DOIUrl":"10.1016/j.cplett.2025.142614","url":null,"abstract":"<div><div>The novel HBT-fused arylimidazole derivative (HBTB) in five kinds of solvents have been studied. We aim to probe into optimal reaction behaviors and potential regulation of reaction mechanism related to excited state intramolecular proton transfer (ESIPT) for HBTB fluorophore. Combined variations associated with hydrogen bonding moieties with charge rearrangement stemming from photoexcitation for HBTB, the driving force for proceeding ESIPT could be confirmed. Taking into the differences and similarities in five solvents, potential energy curves (PECs) are constructed with searching transition state (TS) forms along with reaction path. The solvent-polarity-associated ESIPT mechanism could be found for HBTB fluorophore.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"885 ","pages":"Article 142614"},"PeriodicalIF":3.1,"publicationDate":"2025-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145881533","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 : 2025-12-24DOI: 10.1016/j.cplett.2025.142618
Pengfei Liu, Fuwei Yang, Xingyu Xu, Manqing Zheng, Ming Liao, Yuqing Chen, Zhengqiu Yuan, Rui Zhang, Jiayin Li
This study develops a hierarchical diatomite-supported NiCoFe-LDH (De@NiCoFe-LDH) for peroxymonosulfate (PMS) activation to degrade ofloxacin (OFL). The analysis of SEM, XRD, FTIR, XPS and BET were used to characterize the samples. The as-prepared De@NiCoFe-LDH possesses a high specific surface area and abundant active sites, which contribute to its superior catalytic performance. Under the conditions of 0.2 g/L catalyst, 0.3 mM PMS, 20 mg L−1 OFL, and pH 5.2, 99.7 % of OFL was removed within 40 min, markedly outperforming the unsupported LDH. The removal fitted with the pseudo-first-order reaction kinetics well with rate constant of 0.1470 min−1. ESR and quenching studies indicate that the OFL degradation proceeds via a mixed radical (SO₄•−, •OH, O₂•−) / non-radical (1O₂) mechanism, primarily driven by1O₂. Mechanism investigation suggested that the redox cycles of Ni2+/Ni3+, Co2+/Co3+ and Fe2+/Fe3+ on the surface of De@NiCoFe-LDH were crucial for PMS activation. In addition, the ideal reusability and versatility of De@NiCoFe-LDH as well as low-toxicity of treated water endowed the De@NiCoFe-LDH/PMS system with a wide range of applications.
{"title":"Unveiling a robust hierarchical De@NiCoFe-LDH for efficient degradation of ofloxacin via peroxymonosulfate activation","authors":"Pengfei Liu, Fuwei Yang, Xingyu Xu, Manqing Zheng, Ming Liao, Yuqing Chen, Zhengqiu Yuan, Rui Zhang, Jiayin Li","doi":"10.1016/j.cplett.2025.142618","DOIUrl":"10.1016/j.cplett.2025.142618","url":null,"abstract":"<div><div>This study develops a hierarchical diatomite-supported NiCoFe-LDH (De@NiCoFe-LDH) for peroxymonosulfate (PMS) activation to degrade ofloxacin (OFL). The analysis of SEM, XRD, FTIR, XPS and BET were used to characterize the samples. The as-prepared De@NiCoFe-LDH possesses a high specific surface area and abundant active sites, which contribute to its superior catalytic performance. Under the conditions of 0.2 g/L catalyst, 0.3 mM PMS, 20 mg L<sup>−1</sup> OFL, and pH 5.2, 99.7 % of OFL was removed within 40 min, markedly outperforming the unsupported LDH. The removal fitted with the pseudo-first-order reaction kinetics well with rate constant of 0.1470 min<sup>−1</sup>. ESR and quenching studies indicate that the <strong>OFL degradation</strong> proceeds via a mixed radical (SO₄•<sup>−</sup>, •OH, O₂•<sup>−</sup>) / non-radical (<sup>1</sup>O₂) mechanism, <strong>primarily driven by</strong> <sup>1</sup>O₂. Mechanism investigation suggested that the redox cycles of Ni<sup>2+</sup>/Ni<sup>3+</sup>, Co<sup>2+</sup>/Co<sup>3+</sup> and Fe<sup>2+</sup>/Fe<sup>3+</sup> on the surface of De@NiCoFe-LDH were crucial for PMS activation. In addition, the ideal reusability and versatility of De@NiCoFe-LDH as well as low-toxicity of treated water endowed the De@NiCoFe-LDH/PMS system with a wide range of applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"885 ","pages":"Article 142618"},"PeriodicalIF":3.1,"publicationDate":"2025-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838039","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 : 2025-12-24DOI: 10.1016/j.cplett.2025.142617
Pengfei Qin , Jiayuan Wang , Liu Yang , Shuaiwei Fan
Transparent conducting materials (TCMs) are critical in optoelectronics. The visible light transparency and p-type electrical conductivity for ZnS are studied. Visible light transmittance is 80 % at 100.0 nm thickness. P-type electrical conductivity is 1.60 S/cm with the hole density 5.34 × 1017 cm−3 induced by thermodynamic equilibrium (TE) method. Nonequilibrium schemes enhance p-type electrical conductivity to 121 S/cm at 5.34 × 1019 cm−3. Group IA atoms substituting Zn are shallow p-type defects, LiS2, NaS2, K2S and RbS3 are ideal dopants sources. Fermi level pinning implies only KZn is fabricated with TE scheme, with the minimum formation energy of 2.33 eV.
{"title":"Hybrid functionals evaluate the visible light transparency and p-type electrical conductivity of group IA atoms doped ZnS","authors":"Pengfei Qin , Jiayuan Wang , Liu Yang , Shuaiwei Fan","doi":"10.1016/j.cplett.2025.142617","DOIUrl":"10.1016/j.cplett.2025.142617","url":null,"abstract":"<div><div>Transparent conducting materials (TCMs) are critical in optoelectronics. The visible light transparency and p-type electrical conductivity for ZnS are studied. Visible light transmittance is 80 % at 100.0 nm thickness. P-type electrical conductivity is 1.60 S/cm with the hole density 5.34 × 10<sup>17</sup> cm<sup>−3</sup> induced by thermodynamic equilibrium (TE) method. Nonequilibrium schemes enhance p-type electrical conductivity to 121 S/cm at 5.34 × 10<sup>19</sup> cm<sup>−3</sup>. Group IA atoms substituting Zn are shallow p-type defects, LiS<sub>2</sub>, NaS<sub>2</sub>, K<sub>2</sub>S and RbS<sub>3</sub> are ideal dopants sources. Fermi level pinning implies only K<sub>Zn</sub> is fabricated with TE scheme, with the minimum formation energy of 2.33 eV.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142617"},"PeriodicalIF":3.1,"publicationDate":"2025-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940203","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}
18-6-Graphdiyne (18-6-GDY) and C18N6 are low-density carbon-based nanomaterials with notable mechanical adaptability. Using molecular dynamics simulations, this study examines how random hydrogen functionalization affects their anisotropic mechanical behavior under uniaxial tension. Increasing hydrogen coverage from 2.5 % to 10 % degrades mechanical performance in both materials. The X-direction tensile strength of 18-6-GDY decreases from 28.8 to 19.0 GPa, while C18N6 shows a more pronounced reduction. Direction-dependent declines in Young's modulus and toughness highlight the combined influence of nitrogen substitution, hydrogen coverage, and lattice orientation.
{"title":"Mechanical properties characterization of hydrogen-induced graphdiyne and N-graphdiyne: A molecular dynamics simulation","authors":"Amirhossein Nikparsa , Mohsen Eghbalian , Reza Ansari , Saeid Sahmani , Eligiusz Postek","doi":"10.1016/j.cplett.2025.142616","DOIUrl":"10.1016/j.cplett.2025.142616","url":null,"abstract":"<div><div>18-6-Graphdiyne (18-6-GDY) and C18N6 are low-density carbon-based nanomaterials with notable mechanical adaptability. Using molecular dynamics simulations, this study examines how random hydrogen functionalization affects their anisotropic mechanical behavior under uniaxial tension. Increasing hydrogen coverage from 2.5 % to 10 % degrades mechanical performance in both materials. The X-direction tensile strength of 18-6-GDY decreases from 28.8 to 19.0 GPa, while C18N6 shows a more pronounced reduction. Direction-dependent declines in Young's modulus and toughness highlight the combined influence of nitrogen substitution, hydrogen coverage, and lattice orientation.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"885 ","pages":"Article 142616"},"PeriodicalIF":3.1,"publicationDate":"2025-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838006","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}
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