Pub Date : 2026-02-01Epub Date: 2025-11-25DOI: 10.1016/j.cplett.2025.142556
Simón Roa
Wide-spectrum or multimodal Surface-Enhanced Raman Spectroscopy (SERS)-based sensing platforms have been a recurrent goal to reduce fabrication costs and material/time consumption. In this work, we report a numerical analysis of the Electric Near-Field Enhancement (ENFE) for hypothetical 2D photonic crystals based on nano-gapped arrays of square Ag nanodisks. Results show highly stable ENFEs about of 104 for thicknesses of 70–100 [nm] over the considered spectral range (400–800 [nm]). Our research provides the first paradigm and relevant insights into efficient multimodal SERS performance, which is essential for the development of wide-spectrum SERS platforms for different analytical-sensing purposes.
{"title":"Electric near-field enhancement in nano-gapped Ag photonic crystals: a novel paradigm for multimodal SERS in visible and near-infrared range","authors":"Simón Roa","doi":"10.1016/j.cplett.2025.142556","DOIUrl":"10.1016/j.cplett.2025.142556","url":null,"abstract":"<div><div>Wide-spectrum or multimodal Surface-Enhanced Raman Spectroscopy (SERS)-based sensing platforms have been a recurrent goal to reduce fabrication costs and material/time consumption. In this work, we report a numerical analysis of the Electric Near-Field Enhancement (ENFE) for hypothetical 2D photonic crystals based on nano-gapped arrays of square Ag nanodisks. Results show highly stable ENFEs about of 10<sup>4</sup> for thicknesses of 70–100 [nm] over the considered spectral range (400–800 [nm]). Our research provides the first paradigm and relevant insights into efficient multimodal SERS performance, which is essential for the development of wide-spectrum SERS platforms for different analytical-sensing purposes.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142556"},"PeriodicalIF":3.1,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145622963","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}
The the potential applications of graphene (GN) and β12 borophene nanosheets as effective sensors for SEs—estrone (E1), 17β-estradiol (E2), and estriol (E3)—were investigated employing density functional theory method. The Eads results indicated that GN and β12 nanosheets had a greater adsorption affinity toward E3 molecule than E1 and E2, with Eads values of −25.21 and −25.33 kcal/mol for E3⋯T@GN and E3⋯T3@β12 complexes, respectively. Bader charge findings affirmed the validity of the adsorption process of SE molecules on the GN and β12 nanosheets. These findings provide critical insights into the efficacy of GN and β12 nanosheets as sensing materials for steroid estrogens.
{"title":"Adsorption behavior of steroid estrogens on graphene and borophene nanosheets as potential sensors: A DFT investigation","authors":"Amna H.M. Mahmoud , Gamal A.H. Mekhemer , Tamer Shoeib , Shahzeb Khan , Khalid Elfaki Ibrahim , Mahmoud A.A. Ibrahim","doi":"10.1016/j.cplett.2025.142595","DOIUrl":"10.1016/j.cplett.2025.142595","url":null,"abstract":"<div><div>The the potential applications of graphene (GN) and <em>β</em><sub>12</sub> borophene nanosheets as effective sensors for SEs—estrone (E1), 17<em>β</em>-estradiol (E2), and estriol (E3)—were investigated employing density functional theory method. The <em>E</em><sub>ads</sub> results indicated that GN and <em>β</em><sub>12</sub> nanosheets had a greater adsorption affinity toward E3 molecule than E1 and E2, with <em>E</em><sub>ads</sub> values of −25.21 and −25.33 kcal/mol for E3⋯T@GN and E3⋯T3@<em>β</em><sub>12</sub> complexes, respectively. Bader charge findings affirmed the validity of the adsorption process of SE molecules on the GN and <em>β</em><sub>12</sub> nanosheets. These findings provide critical insights into the efficacy of GN and <em>β</em><sub>12</sub> nanosheets as sensing materials for steroid estrogens.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142595"},"PeriodicalIF":3.1,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145748912","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 : 2026-02-01Epub Date: 2025-12-07DOI: 10.1016/j.cplett.2025.142596
Arianna Ghelardi , Elisa Carignani , Elionai C. de L. Gomes , Marco Geppi
Solid-state Nuclear Magnetic Resonance (ssNMR) spectroscopy is a powerful tool for the structural and dynamic characterization of polymorphs, whose pharmaceutical properties can differ in terms of solubility, stability, and bioavailability. In this study, we present the first ssNMR characterization of the two polymorphs α and β of leflunomide, a Disease Modifying Anti-Rheumatic Drug. A multinuclear (1H, 19F, 13C, 15N) NMR approach using spectral and relaxation data confirmed distinct structural and dynamic differences between the two polymorphs. In particular, the reorientational motions of the methyl, phenyl, and trifluoromethyl groups are at least two orders of magnitude faster in the β form.
{"title":"Characterization of the structural and dynamic properties of two polymorphs of leflunomide by solid-state NMR","authors":"Arianna Ghelardi , Elisa Carignani , Elionai C. de L. Gomes , Marco Geppi","doi":"10.1016/j.cplett.2025.142596","DOIUrl":"10.1016/j.cplett.2025.142596","url":null,"abstract":"<div><div>Solid-state Nuclear Magnetic Resonance (ssNMR) spectroscopy is a powerful tool for the structural and dynamic characterization of polymorphs, whose pharmaceutical properties can differ in terms of solubility, stability, and bioavailability. In this study, we present the first ssNMR characterization of the two polymorphs α and β of leflunomide, a Disease Modifying Anti-Rheumatic Drug. A multinuclear (<sup>1</sup>H, <sup>19</sup>F, <sup>13</sup>C, <sup>15</sup>N) NMR approach using spectral and relaxation data confirmed distinct structural and dynamic differences between the two polymorphs. In particular, the reorientational motions of the methyl, phenyl, and trifluoromethyl groups are at least two orders of magnitude faster in the β form.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142596"},"PeriodicalIF":3.1,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145748914","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 : 2026-02-01Epub Date: 2025-12-02DOI: 10.1016/j.cplett.2025.142594
Yao Xiao, Jiaming Wang, Weiwei Yu
The elliptical polarization characteristics of high-order harmonic generation (HHG) are of great significance for the investigation of molecular dynamics and the development of new extreme ultraviolet light sources. In this work, the ellipticity of the HCN molecule HHG under different laser polarization angles is investigated using time-dependent density functional theory (TDDFT). The results indicate that the laser polarization angles can effectively control the ellipticity of HHG. When the laser polarization angles deviates from the molecular axis, the ellipticity of the HHG exhibits an asymmetric distribution. The analysis indicates that the physical mechanism by which the laser polarization angle regulates the ellipticity of high-order harmonics can be attributed to the switching of electron recombination trajectories under different laser polarization angles. The asymmetry of the molecular orbital electron density distribution directly affects the relative intensities of high-order harmonics parallel and perpendicular to the molecular axis, thereby achieving effective control of the elliptical polarization angles. This research provides new insights into the polarization property control of HHG in polar molecules under strong fields.
{"title":"Modulation of ellipticity in HCN molecular high-order harmonic generation through laser polarization angles","authors":"Yao Xiao, Jiaming Wang, Weiwei Yu","doi":"10.1016/j.cplett.2025.142594","DOIUrl":"10.1016/j.cplett.2025.142594","url":null,"abstract":"<div><div>The elliptical polarization characteristics of high-order harmonic generation (HHG) are of great significance for the investigation of molecular dynamics and the development of new extreme ultraviolet light sources. In this work, the ellipticity of the HCN molecule HHG under different laser polarization angles is investigated using time-dependent density functional theory (TDDFT). The results indicate that the laser polarization angles can effectively control the ellipticity of HHG. When the laser polarization angles deviates from the molecular axis, the ellipticity of the HHG exhibits an asymmetric distribution. The analysis indicates that the physical mechanism by which the laser polarization angle regulates the ellipticity of high-order harmonics can be attributed to the switching of electron recombination trajectories under different laser polarization angles. The asymmetry of the molecular orbital electron density distribution directly affects the relative intensities of high-order harmonics parallel and perpendicular to the molecular axis, thereby achieving effective control of the elliptical polarization angles. This research provides new insights into the polarization property control of HHG in polar molecules under strong fields.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142594"},"PeriodicalIF":3.1,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692408","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 : 2026-02-01Epub Date: 2025-12-02DOI: 10.1016/j.cplett.2025.142563
Xiaowei Wu , Yang Li , Jinchao Ma , Hua Qian
The effect of high pressure on highly energetic and extremely sensitive nitrogen-rich energetic crystal 2,2′-azobis (5-azidotetrazole) with the highest nitrogen content of over 90 % was conducted by a first-principles study. The results show that high pressure could induce the performance tuning. Across the pressure range, high pressure can broaden band gap by 0.001–0.116 eV, enhance intermolecular interactions, strengthen blue shift by 53–112 cm−1, and improve mechanical properties of elastic modulus by 6–78 GPa. Our work reveals that high pressure could effectively induce performance tuning of high-energy high-sensitivity nitrogen-rich crystal, which provides basic understandings in the development of high-energy low-sensitivity materials.
{"title":"High pressure-induced performance tuning for highly energetic and extremely sensitive 2,2′-Azobis(5-azidotetrazole) with the highest nitrogen content of over 90 %","authors":"Xiaowei Wu , Yang Li , Jinchao Ma , Hua Qian","doi":"10.1016/j.cplett.2025.142563","DOIUrl":"10.1016/j.cplett.2025.142563","url":null,"abstract":"<div><div>The effect of high pressure on highly energetic and extremely sensitive nitrogen-rich energetic crystal 2,2′-azobis (5-azidotetrazole) with the highest nitrogen content of over 90 % was conducted by a first-principles study. The results show that high pressure could induce the performance tuning. Across the pressure range, high pressure can broaden band gap by 0.001–0.116 eV, enhance intermolecular interactions, strengthen blue shift by 53–112 cm<sup>−1</sup>, and improve mechanical properties of elastic modulus by 6–78 GPa. Our work reveals that high pressure could effectively induce performance tuning of high-energy high-sensitivity nitrogen-rich crystal, which provides basic understandings in the development of high-energy low-sensitivity materials.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142563"},"PeriodicalIF":3.1,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145691822","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 : 2026-02-01Epub Date: 2025-11-29DOI: 10.1016/j.cplett.2025.142559
Qing Miao Nie, Changchao Wang, Naibo Chen, Bin Lv, Chaojun Tang, Bo Yan
Molecular dynamics simulations were conducted to investigate the self-assembly behaviors of rubrene-methanol solutions on silicon substrates patterned with gold electrodes. The influence of electrode height and substrate temperature on the self-assembly growth of rubrene films was analyzed. The results reveal that lower electrodes promote uniform thin-film growth on electrode tops, while higher electrodes favor rubrene aggregation at electrode gaps. Substrate temperature impacts the uniformity of film: excessively high temperatures lead to rapid solvent evaporation and non-uniform diffusion of rubrene molecules. These findings align with experimental observations and provide theoretical insights for optimizing the fabrication of high-quality organic semiconductor thin films.
{"title":"Molecular dynamics study of rubrene thin-film self-assembly growth via solvent evaporation","authors":"Qing Miao Nie, Changchao Wang, Naibo Chen, Bin Lv, Chaojun Tang, Bo Yan","doi":"10.1016/j.cplett.2025.142559","DOIUrl":"10.1016/j.cplett.2025.142559","url":null,"abstract":"<div><div>Molecular dynamics simulations were conducted to investigate the self-assembly behaviors of rubrene-methanol solutions on silicon substrates patterned with gold electrodes. The influence of electrode height and substrate temperature on the self-assembly growth of rubrene films was analyzed. The results reveal that lower electrodes promote uniform thin-film growth on electrode tops, while higher electrodes favor rubrene aggregation at electrode gaps. Substrate temperature impacts the uniformity of film: excessively high temperatures lead to rapid solvent evaporation and non-uniform diffusion of rubrene molecules. These findings align with experimental observations and provide theoretical insights for optimizing the fabrication of high-quality organic semiconductor thin films.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142559"},"PeriodicalIF":3.1,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145691824","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 : 2026-02-01Epub Date: 2025-11-28DOI: 10.1016/j.cplett.2025.142560
Chengzhong You , Wenkang Sun , Shihan Yang , Tianyu Wang , Yuzhu Liu
Dichlorosilane (DCS) is widely used in the semiconductor and chemical industries, but it is also a highly flammable, toxic gas. External electric field dissociation is an effective means of hazardous substance degradation. This study employs density functional theory (DFT) with the wB97XD/aug-cc-pVTZ basis set to investigate the dissociation behavior of dichlorosilane under external electric fields. An electric field of 0.06 Atomic Unit (a.u.) eliminates stepwise dissociation barriers, and a 0.07 a.u. field achieves concerted dissociation, providing theoretical support for electric field-controlled DCS dissociation pathways.
{"title":"Study on the physical properties and concerted dissociation of dichlorosilane under the influence of an electric field","authors":"Chengzhong You , Wenkang Sun , Shihan Yang , Tianyu Wang , Yuzhu Liu","doi":"10.1016/j.cplett.2025.142560","DOIUrl":"10.1016/j.cplett.2025.142560","url":null,"abstract":"<div><div>Dichlorosilane (DCS) is widely used in the semiconductor and chemical industries, but it is also a highly flammable, toxic gas. External electric field dissociation is an effective means of hazardous substance degradation. This study employs density functional theory (DFT) with the wB97XD/aug-cc-pVTZ basis set to investigate the dissociation behavior of dichlorosilane under external electric fields. An electric field of 0.06 Atomic Unit (a.u.) eliminates stepwise dissociation barriers, and a 0.07 a.u. field achieves concerted dissociation, providing theoretical support for electric field-controlled DCS dissociation pathways.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142560"},"PeriodicalIF":3.1,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692405","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 : 2026-02-01Epub Date: 2025-12-05DOI: 10.1016/j.cplett.2025.142598
Ke Zhao , Peng Xia , Jiamu Cao
Semiconductor heterojunctions are promising for high-performance gas sensors, but atomic-scale mechanisms of their enhanced adsorption and sensing remain to be clarified. This study employs density functional theory (DFT) to investigate NO₂ adsorption on pristine ZnO (100), SnO₂ (110) surfaces, and the ZnO/SnO₂ heterojunction. The heterojunction exhibits synergistic adsorption sites that strengthen NO₂–substrate interactions. Enhanced charge transfer and favorable orbital hybridization drive improved adsorption. The heterojunction shows more remarkable electronic structure modulation and conductivity alteration, amplifying its sensing response. These findings elucidate key mechanisms and provide valuable guidance for advancing high-performance heterojunction-based gas sensors.
{"title":"Atomic-scale mechanisms of enhanced NO2 adsorption and sensing on ZnO/SnO2 heterojunction: A DFT study","authors":"Ke Zhao , Peng Xia , Jiamu Cao","doi":"10.1016/j.cplett.2025.142598","DOIUrl":"10.1016/j.cplett.2025.142598","url":null,"abstract":"<div><div>Semiconductor heterojunctions are promising for high-performance gas sensors, but atomic-scale mechanisms of their enhanced adsorption and sensing remain to be clarified. This study employs density functional theory (DFT) to investigate NO₂ adsorption on pristine ZnO (100), SnO₂ (110) surfaces, and the ZnO/SnO₂ heterojunction. The heterojunction exhibits synergistic adsorption sites that strengthen NO₂–substrate interactions. Enhanced charge transfer and favorable orbital hybridization drive improved adsorption. The heterojunction shows more remarkable electronic structure modulation and conductivity alteration, amplifying its sensing response. These findings elucidate key mechanisms and provide valuable guidance for advancing high-performance heterojunction-based gas sensors.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142598"},"PeriodicalIF":3.1,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145748916","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 : 2026-02-01Epub Date: 2025-11-26DOI: 10.1016/j.cplett.2025.142562
Marsil K. Kadirov , Radis R. Gainullin , Mikhail N. Khrizanforov , Almaz L. Zinnatullin , Danis M. Kadirov , Salima T. Minzanova , Ruslan G. Batulin , Irek R. Nizameev , Oleg G. Sinyashin
The objective of the presented study is to investigate the magnetic properties of sodium pectate nickel complexes carbonized according to specified protocols. Experimental data on the effect of synthesis conditions, carbonization protocol and obtained stabilizing matrices on the magnetic characteristics of the decomposition products were obtained using the methods of a vibration magnetometer, X-ray diffraction, electrochemistry and electron magnetic resonance. Samples carbonized up to 280 °C are typical representatives of paramagnets, 800 °C – ferromagnets in a pure metallic crystalline phase, and 550 °C - ferromagnetic nanoparticles, mainly associated with sodium carbonate.
{"title":"Magnetic nanoparticles from carbonized sodium pectate nickel complexes","authors":"Marsil K. Kadirov , Radis R. Gainullin , Mikhail N. Khrizanforov , Almaz L. Zinnatullin , Danis M. Kadirov , Salima T. Minzanova , Ruslan G. Batulin , Irek R. Nizameev , Oleg G. Sinyashin","doi":"10.1016/j.cplett.2025.142562","DOIUrl":"10.1016/j.cplett.2025.142562","url":null,"abstract":"<div><div>The objective of the presented study is to investigate the magnetic properties of sodium pectate nickel complexes carbonized according to specified protocols. Experimental data on the effect of synthesis conditions, carbonization protocol and obtained stabilizing matrices on the magnetic characteristics of the decomposition products were obtained using the methods of a vibration magnetometer, X-ray diffraction, electrochemistry and electron magnetic resonance. Samples carbonized up to 280 °C are typical representatives of paramagnets, 800 °C – ferromagnets in a pure metallic crystalline phase, and 550 °C - ferromagnetic nanoparticles, mainly associated with sodium carbonate.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142562"},"PeriodicalIF":3.1,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145691821","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 : 2026-02-01Epub Date: 2025-11-29DOI: 10.1016/j.cplett.2025.142586
Anwar Ali , Ismail Shahid , Iqtidar Ahmad , Lijuan Xiang , Nayab Arif , Muhammad Younis , Yu-Jia Zeng
This work investigates the electronic structure and thermoelectric characteristics of the ferroelectric Janus single-layer In2SSeTe, using first-principles calculations and Boltzmann transport theory. The single-layer In2SSeTe exhibits a band gap of 2.28 eV, as calculated using the HSE06 functional. Remarkably, it possesses ultra-low lattice thermal conductivity (up to 0.4 WK−1 m−1) and a high Seebeck coefficient (up to 2905 μVK−1). The computed figure of merit is approximately 4.2 at 700 K. Furthermore, it achieves conversion and refrigeration efficiencies of 24 % and 25.7 % of the Carnot limit at 300 K, which underscores its potential for next-generation cooling devices.
{"title":"2D ferroelectric In2SSeTe with low lattice thermal conductivity and high Seebeck coefficient: A promising thermoelectric material","authors":"Anwar Ali , Ismail Shahid , Iqtidar Ahmad , Lijuan Xiang , Nayab Arif , Muhammad Younis , Yu-Jia Zeng","doi":"10.1016/j.cplett.2025.142586","DOIUrl":"10.1016/j.cplett.2025.142586","url":null,"abstract":"<div><div>This work investigates the electronic structure and thermoelectric characteristics of the ferroelectric Janus single-layer In<sub>2</sub>SSeTe, using first-principles calculations and Boltzmann transport theory. The single-layer In<sub>2</sub>SSeTe exhibits a band gap of 2.28 eV, as calculated using the HSE06 functional. Remarkably, it possesses ultra-low lattice thermal conductivity (up to 0.4 WK<sup>−1</sup> m<sup>−1</sup>) and a high Seebeck coefficient (up to 2905 μVK<sup>−1</sup>). The computed figure of merit is approximately 4.2 at 700 K. Furthermore, it achieves conversion and refrigeration efficiencies of 24 % and 25.7 % of the Carnot limit at 300 K, which underscores its potential for next-generation cooling devices.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142586"},"PeriodicalIF":3.1,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692409","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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