Pub Date : 2024-11-14DOI: 10.1016/j.cplett.2024.141749
Zi-Chen Li , Qi-Xuan Yang , Mu-Ze Li , Xiao-Jun Zhu , Mukhtiar Ali , Wei-Long Liu , Shan Lin , Qing-Xin Yang , Peng Jin
This study employs numerical simulations to investigate the impact of different nanowire-metal contact configurations on a CH3NH3PbBr3 nanowire laser positioned on a silver film. The results reveal that increasing the contact distance decreases the local electric field and shortens the surface plasmon polariton (SPP) laser wavelength. Conversely, a greater overlap between the nanowire and the metal results in a longer SPP laser wavelength. Notably, when the metal sheet is centrally aligned with the nanowire, the laser spectrum generally shifts to shorter wavelengths, except at node number 2. These findings provide valuable design insights for optimizing nanowire lasers in optoelectronic applications.
{"title":"Modulation of surface plasmon polariton lasing modes via nanowire-metal contact distance and area","authors":"Zi-Chen Li , Qi-Xuan Yang , Mu-Ze Li , Xiao-Jun Zhu , Mukhtiar Ali , Wei-Long Liu , Shan Lin , Qing-Xin Yang , Peng Jin","doi":"10.1016/j.cplett.2024.141749","DOIUrl":"10.1016/j.cplett.2024.141749","url":null,"abstract":"<div><div>This study employs numerical simulations to investigate the impact of different nanowire-metal contact configurations on a CH<sub>3</sub>NH<sub>3</sub>PbBr<sub>3</sub> nanowire laser positioned on a silver film. The results reveal that increasing the contact distance decreases the local electric field and shortens the surface plasmon polariton (SPP) laser wavelength. Conversely, a greater overlap between the nanowire and the metal results in a longer SPP laser wavelength. Notably, when the metal sheet is centrally aligned with the nanowire, the laser spectrum generally shifts to shorter wavelengths, except at node number 2. These findings provide valuable design insights for optimizing nanowire lasers in optoelectronic applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141749"},"PeriodicalIF":2.8,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655881","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}
Aromaticity of charged cyclocarbon radicals (Сn±=6–30) have been studied computationally at density functional level of theory based on the magnetically induced ring-current calculations. It was found that the M06-2X functional correctly reproduces the radical structure of charged cyclocarbons, while the BHandHLYP and wB97XD functionals tend to have spin contamination problems. Charged cyclocarbon (n = 6–20) radicals have a pronounced difference in the BLA between n = 4k/n = 4k +2 structures. Charged cyclocarbons (n = 6–22) are characterized by an alternating aromaticity satisfying the n = 4k/4k +2 rule. This rule breaks down in predicting the aromaticity of cyclocarbons with n ≥ 24, where the difference in the BLA between n = 4 k/4k + 2 structures disappears.
基于磁感应环流计算，在密度泛函理论水平上研究了带电环碳自由基（Сn±=6-30）的芳香性。结果发现，M06-2X 函数正确地再现了带电环碳化物的自由基结构，而 BHandHLYP 和 wB97XD 函数则往往存在自旋污染问题。带电环碳（n = 6-20）自由基在 n = 4k/n = 4k +2 结构之间的 BLA 存在明显差异。带电环烃（n = 6-22）的特点是交替芳香，符合 n = 4k/4k +2 规则。这一规则在预测 n ≥ 24 的环碳化物的芳香性时被打破，n = 4k/4k + 2 结构之间的 BLA 差异消失了。
{"title":"Aromaticity of charged cyclocarbon radicals (Cn± = 6–30)","authors":"L.I. Valiulina , R. Valiyev , V.N. Cherepanov , E.V. Stepanova","doi":"10.1016/j.cplett.2024.141753","DOIUrl":"10.1016/j.cplett.2024.141753","url":null,"abstract":"<div><div>Aromaticity of charged cyclocarbon radicals (С<sub>n</sub><sup>±</sup>=6–30) have been studied computationally at density functional level of theory based on the magnetically induced ring-current calculations. It was found that the M06-2X functional correctly reproduces the radical structure of charged cyclocarbons, while the BHandHLYP and wB97XD functionals tend to have spin contamination problems. Charged cyclocarbon (n = 6–20) radicals have a pronounced difference in the BLA between n = 4k/n = 4k +2 structures. Charged cyclocarbons (n = 6–22) are characterized by an alternating aromaticity satisfying the n = 4k/4k +2 rule. This rule breaks down in predicting the aromaticity of cyclocarbons with n ≥ 24, where the difference in the BLA between n = 4 k/4k + 2 structures disappears.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141753"},"PeriodicalIF":2.8,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656281","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 : 2024-11-13DOI: 10.1016/j.cplett.2024.141746
Ke Wang , Jiaxi Li , Yikun Zhao , Sirun Tan , Maoqiang Bi , Tianyan Jiang
This paper deeply investigates the adsorption behavior, electronic properties, and gas-sensitive properties of characteristic gases on Agn(n = 1–3)-MoSSe in ultra-high voltage oil-filled equipment using density functional theory. It reveals that Ag clusters enhance MoSSe monolayers’ adsorption capacity for gases like C2H2, C2H4, and CO, promoting charge transfer and orbital hybridization, transitioning from physisorption to chemisorption. Ag2-MoSSe and Ag3-MoSSe monolayers exhibit excellent sensitivity and desorption characteristics towards these gases, with Ag3-MoSSe showing promise for rapid CO detection at room temperature. This study provides a theoretical basis for resistive semiconductor sensors’ application in explosion-proof calibration and testing of ultra-high voltage oil-filled equipment.
{"title":"Adsorption behaviors and gas-sensing properties of Agn(n = 1–3)-MoSSe for gases (C2H2, C2H4, CO) in oil-filled electrical equipment","authors":"Ke Wang , Jiaxi Li , Yikun Zhao , Sirun Tan , Maoqiang Bi , Tianyan Jiang","doi":"10.1016/j.cplett.2024.141746","DOIUrl":"10.1016/j.cplett.2024.141746","url":null,"abstract":"<div><div>This paper deeply investigates the adsorption behavior, electronic properties, and gas-sensitive properties of characteristic gases on Ag<sub>n</sub>(n = 1–3)-MoSSe in ultra-high voltage oil-filled equipment using density functional theory. It reveals that Ag clusters enhance MoSSe monolayers’ adsorption capacity for gases like C<sub>2</sub>H<sub>2</sub>, C<sub>2</sub>H<sub>4</sub>, and CO, promoting charge transfer and orbital hybridization, transitioning from physisorption to chemisorption. Ag<sub>2</sub>-MoSSe and Ag<sub>3</sub>-MoSSe monolayers exhibit excellent sensitivity and desorption characteristics towards these gases, with Ag<sub>3</sub>-MoSSe showing promise for rapid CO detection at room temperature. This study provides a theoretical basis for resistive semiconductor sensors’ application in explosion-proof calibration and testing of ultra-high voltage oil-filled equipment.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141746"},"PeriodicalIF":2.8,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655878","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 : 2024-11-13DOI: 10.1016/j.cplett.2024.141744
Tang Jing , Pu Hongyi , Pu Hongren , Wu Hao , Jiang Tianyan
The MoSe2, MoS2, and MoTe2 substrates are selected for testing the decomposition products of air (CO, NO2) in the switch cabinet. The metal Pd doping method is introduced to improve the detection ability of the substrate. The effect of Pd on the substrate is firstly studied, it is found that Pd can effectively improve the conductivity of the substrate by analyzing the structures, binding energy, band gap and state density changes. The adsorption of the target gases on the initial substrates is physical adsorption, and the addition of Pd enhances the adsorption capacity of the three substrates for CO and NO2 and transforms it into chemical adsorption. After the gas is adsorbed on the three modified substrates, it will cause a decrease in the band gap, and the change caused by NO2 is greater than that of CO. By analyzing the sensitivity and recovery time, it is found that the three modified substrates can effectively distinguish the two gases, and each adsorption system has a suitable recovery time at the corresponding test temperature. The results of this study can provide theoretical support for MoSe2, MoS2, and MoTe2 in detecting the decomposition products of air inside switch cabinet.
{"title":"DFT insights upon Pd assisted MoX2 (X = Se, S, Te) capture of air decomposition products (CO, NO2) in switch cabinet","authors":"Tang Jing , Pu Hongyi , Pu Hongren , Wu Hao , Jiang Tianyan","doi":"10.1016/j.cplett.2024.141744","DOIUrl":"10.1016/j.cplett.2024.141744","url":null,"abstract":"<div><div>The MoSe<sub>2</sub>, MoS<sub>2</sub>, and MoTe<sub>2</sub> substrates are selected for testing the decomposition products of air (CO, NO<sub>2</sub>) in the switch cabinet. The metal Pd doping method is introduced to improve the detection ability of the substrate. The effect of Pd on the substrate is firstly studied, it is found that Pd can effectively improve the conductivity of the substrate by analyzing the structures, binding energy, band gap and state density changes. The adsorption of the target gases on the initial substrates is physical adsorption, and the addition of Pd enhances the adsorption capacity of the three substrates for CO and NO<sub>2</sub> and transforms it into chemical adsorption. After the gas is adsorbed on the three modified substrates, it will cause a decrease in the band gap, and the change caused by NO<sub>2</sub> is greater than that of CO. By analyzing the sensitivity and recovery time, it is found that the three modified substrates can effectively distinguish the two gases, and each adsorption system has a suitable recovery time at the corresponding test temperature. The results of this study can provide theoretical support for MoSe<sub>2</sub>, MoS<sub>2</sub>, and MoTe<sub>2</sub> in detecting the decomposition products of air inside switch cabinet.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141744"},"PeriodicalIF":2.8,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655957","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 : 2024-11-12DOI: 10.1016/j.cplett.2024.141747
Peng Bao , Wenxiang Bian , Guibiao He , Yunfei Zhao , Yijia Guo , Feiyun She , Boliang Wang
The explosive/desensitizer interface is the key to the thermal safety of polymer bonded explosive (PBX). Herein, a structural bionics coating was designed and fabricated on the surface of CL-20 to enhance the thermal safety of CL-20-based PBX. The film was composed of hollow fiber@desensitizer and its performances were recorded by SEM, XPS, TG-DSC, XRD, mechanical sensitivity tester, slow cook-off tester and ignition tester, respectively. The morphology and surface performance showed that CL-20 was completely coated by composite film. Notably, the XRD results provide crucial safety assurance for the preparation process. The aqueous polyurethane emulsion (ATPU)@TiO2 nanotube film endowed the Tp0 and Tb of CL-20 from 218.15℃ and 220.27℃ up to 228.38℃ and 230.92℃, respectively. Meanwhile, the thermal respond reaction of CL-20-based PBX charge occurred at more than 232℃ during slow cook-off heating. These results indicated that the thermal stability of CL-20 was significantly improved. Most importantly, the microcrystalline wax (MW)@multiwalled carbon nanotube (MNCNTs) film brought mechanical critical load of CL-20 from 60 N and 3.5 J to 288 N and 14.6 J, respectively. This improvement allows for the handling of composite explosives using conventional protocols. The ATPU@MNCNTs also increased friction critical load of CL-20 up to the level of WO3/Al nanothermite (360 N). In ignition testing, the composite particle underwent rapid thermal decomposition, emitting yellow smoke without combustion. Among the particles, H-3# exhibited the slowest decomposition rate. These findings could offer valuable insights for the broad application of CL-20.
{"title":"Directional design of interface and thermal performance for CL-20 using hollow fiber embed in desensitizer membranes","authors":"Peng Bao , Wenxiang Bian , Guibiao He , Yunfei Zhao , Yijia Guo , Feiyun She , Boliang Wang","doi":"10.1016/j.cplett.2024.141747","DOIUrl":"10.1016/j.cplett.2024.141747","url":null,"abstract":"<div><div>The explosive/desensitizer interface is the key to the thermal safety of polymer bonded explosive (PBX). Herein, a structural bionics coating was designed and fabricated on the surface of CL-20 to enhance the thermal safety of CL-20-based PBX. The film was composed of hollow fiber@desensitizer and its performances were recorded by SEM, XPS, TG-DSC, XRD, mechanical sensitivity tester, slow cook-off tester and ignition tester, respectively. The morphology and surface performance showed that CL-20 was completely coated by composite film. Notably, the XRD results provide crucial safety assurance for the preparation process. The aqueous polyurethane emulsion (ATPU)@TiO<sub>2</sub> nanotube film endowed the <em>T</em><sub>p0</sub> and <em>T</em><sub>b</sub> of CL-20 from 218.15℃ and 220.27℃ up to 228.38℃ and 230.92℃, respectively. Meanwhile, the thermal respond reaction of CL-20-based PBX charge occurred at more than 232℃ during slow cook-off heating. These results indicated that the thermal stability of CL-20 was significantly improved. Most importantly, the microcrystalline wax (MW)@multiwalled carbon nanotube (MNCNTs) film brought mechanical critical load of CL-20 from 60 N and 3.5 J to 288 N and 14.6 J, respectively. This improvement allows for the handling of composite explosives using conventional protocols. The ATPU@MNCNTs also increased friction critical load of CL-20 up to the level of WO<sub>3</sub>/Al nanothermite (360 N). In ignition testing, the composite particle underwent rapid thermal decomposition, emitting yellow smoke without combustion. Among the particles, H-3# exhibited the slowest decomposition rate. These findings could offer valuable insights for the broad application of CL-20.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141747"},"PeriodicalIF":2.8,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655880","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 : 2024-11-12DOI: 10.1016/j.cplett.2024.141726
Joshua E. Isert , G.S. Grubbs II , S.A. Cooke
Ground-state rotational constants were determined from the rotational spectra of two isotopologues (S-32 and S-34) of SUO. For 32SUO it was determined that 5150.34(17) MHz, 2950.302(12) MHz, and 1872.933(13) MHz. The SUO molecules were produced using a laser ablation nozzle inside of a chirped pulse Fourier transform microwave spectrometer operating between 8 GHz and 18 GHz. The obtained rotational constants and Kraitchman substitution coordinates for sulfur are in very good agreement with those obtained from quantum chemical calculations.
{"title":"Pure rotational spectroscopic measurements on a uranium-containing polyatomic compound: SUO2","authors":"Joshua E. Isert , G.S. Grubbs II , S.A. Cooke","doi":"10.1016/j.cplett.2024.141726","DOIUrl":"10.1016/j.cplett.2024.141726","url":null,"abstract":"<div><div>Ground-state rotational constants were determined from the rotational spectra of two isotopologues (S-32 and S-34) of SUO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>. For <sup>32</sup>SUO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> it was determined that <span><math><mrow><msub><mrow><mi>A</mi></mrow><mrow><mn>0</mn></mrow></msub><mo>=</mo></mrow></math></span> 5150.34(17) MHz, <span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>0</mn></mrow></msub><mo>=</mo></mrow></math></span> 2950.302(12) MHz, and <span><math><mrow><msub><mrow><mi>C</mi></mrow><mrow><mn>0</mn></mrow></msub><mo>=</mo></mrow></math></span> 1872.933(13) MHz. The SUO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> molecules were produced using a laser ablation nozzle inside of a chirped pulse Fourier transform microwave spectrometer operating between 8 GHz and 18 GHz. The obtained rotational constants and Kraitchman substitution coordinates for sulfur are in very good agreement with those obtained from quantum chemical calculations.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141726"},"PeriodicalIF":2.8,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655889","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 : 2024-11-12DOI: 10.1016/j.cplett.2024.141734
C. Deger
The integration of 2D and 3D perovskite materials can enhance the stability and efficiency of perovskite solar cells. This study examines the impact of modifying common organic spacers—2AI, PEA, and FPEA—with formamidinium (FA), guanidinium (GA), and methylenediammonium (MDA) cations on the interface between 2D and 3D layers in FAPbI perovskite materials. Structural analysis, electrostatic mapping, and energy calculations reveal that GA modification strengthens binding but destabilizes stacking, while MDA modification improves stability and charge transfer. These findings offer valuable insights into optimizing organic spacer modifications for 2D/3D perovskite solar cell performance.
{"title":"Rational design of spacer cations toward efficient and stable 2D/3D heterostructure perovskite solar cells","authors":"C. Deger","doi":"10.1016/j.cplett.2024.141734","DOIUrl":"10.1016/j.cplett.2024.141734","url":null,"abstract":"<div><div>The integration of 2D and 3D perovskite materials can enhance the stability and efficiency of perovskite solar cells. This study examines the impact of modifying common organic spacers—2AI, PEA, and FPEA—with formamidinium (FA), guanidinium (GA), and methylenediammonium (MDA) cations on the interface between 2D and 3D layers in FAPbI<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> perovskite materials. Structural analysis, electrostatic mapping, and energy calculations reveal that GA modification strengthens binding but destabilizes stacking, while MDA modification improves stability and charge transfer. These findings offer valuable insights into optimizing organic spacer modifications for 2D/3D perovskite solar cell performance.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141734"},"PeriodicalIF":2.8,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655892","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 : 2024-11-10DOI: 10.1016/j.cplett.2024.141751
Kun Yao Liang , Ye Feng Wang , Ke Zhen Hui , Jing Hui Zeng
Ferroelectric photovoltaic devices were assembled by direct stacking of bismuth ferrite (BFO) thin film with titanium dioxide (TiO2) thin film deposited on fluorine tin oxide (FTO) substrates. An enhanced short-current density of 4.06 mA/cm2 was received. The conductive atomic force microscopy (CAFM) confirms one order of magnitude increase on the collecting currents after coating of TiO2 on BFO thin film, majorly contributing from the interfaces among TiO2 and BFO particles. The ferroelectric photovoltaics generate an open-circuit voltage (VOC) of 1.66 V and a power conversion efficiency (PCE) of 4.18 %, benefiting from the enhanced conductivity of the thin film.
{"title":"Enhanced ferroelectric photovoltaics by interfacial conductivity by stacking of bismuth ferrite and titanium dioxide thin films","authors":"Kun Yao Liang , Ye Feng Wang , Ke Zhen Hui , Jing Hui Zeng","doi":"10.1016/j.cplett.2024.141751","DOIUrl":"10.1016/j.cplett.2024.141751","url":null,"abstract":"<div><div>Ferroelectric photovoltaic devices were assembled by direct stacking of bismuth ferrite (BFO) thin film with titanium dioxide (TiO<sub>2</sub>) thin film deposited on fluorine tin oxide (FTO) substrates. An enhanced short-current density of 4.06 mA/cm<sup>2</sup> was received. The conductive atomic force microscopy (CAFM) confirms one order of magnitude increase on the collecting currents after coating of TiO<sub>2</sub> on BFO thin film, majorly contributing from the interfaces among TiO<sub>2</sub> and BFO particles. The ferroelectric photovoltaics generate an open-circuit voltage (<em>V</em><sub>OC</sub>) of 1.66 V and a power conversion efficiency (PCE) of 4.18 %, benefiting from the enhanced conductivity of the thin film.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141751"},"PeriodicalIF":2.8,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655887","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 : 2024-11-10DOI: 10.1016/j.cplett.2024.141748
Ghulam M. Mustafa , Muhammad Waseem , M. Ammar Yasir , N.A. Noor , Sohail Mumtaz , Shahid Atiq , Khalid M. Elhindi
This study explores the ferromagnetic semiconducting nature of Na2ReX6 (X = Cl and Br) double perovskites utilizing WIEN2k code. The lattice constant increases from 9.88, and 10.52 Å, and computed elastic constants, Poisson, and Pugh’s ratio validate their mechanical stability. In addition, the electronic band structure demonstrates a ferromagnetic semiconducting nature with a large band gap of 3.8 and 3.0 eV, and the value of the magnetic moment is witnessed as 3.0 μB which is suitable for their spintronic applications. The ZT value is noticed as 0.75 and 0.76 illustrating their potential for thermoelectric applications.
{"title":"Exploring the ferromagnetic semiconducting and transport properties of Na2ReX6 (X = Cl and Br) for spintronic and thermoelectric applications","authors":"Ghulam M. Mustafa , Muhammad Waseem , M. Ammar Yasir , N.A. Noor , Sohail Mumtaz , Shahid Atiq , Khalid M. Elhindi","doi":"10.1016/j.cplett.2024.141748","DOIUrl":"10.1016/j.cplett.2024.141748","url":null,"abstract":"<div><div>This study explores the<!--> <!-->ferromagnetic semiconducting nature of Na<sub>2</sub>ReX<sub>6</sub> (X = Cl and Br) double perovskites utilizing WIEN2k code. The lattice constant increases from 9.88, and 10.52 Å, and computed elastic constants, Poisson, and Pugh’s ratio validate their mechanical stability. In addition, the electronic band structure demonstrates a ferromagnetic semiconducting nature with a large band gap of 3.8 and 3.0 eV, and the<!--> <!-->value of the<!--> <!-->magnetic moment is witnessed as 3.0 μ<sub>B</sub> which is suitable for their spintronic applications. The ZT value is noticed as 0.75 and 0.76 illustrating their potential for thermoelectric applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141748"},"PeriodicalIF":2.8,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655886","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 : 2024-11-10DOI: 10.1016/j.cplett.2024.141752
Peter L. Rodriguez-Kessler , Alvaro Muñoz-Castro
Envisaging cluster-based materials requires a fundamental understanding of the aggregation processes and resulting properties. The inherent spherical aromatic properties of carboranes trigger further evaluation of the persistence of such property in the resulting cluster aggregate. Here, we evaluated the formation of a trimeric species based on the neutral [o-C2B10H12] cluster on the [o-C2B10H10]3 form. The obtained results show that the inherent spherical aromatic characteristics of the constituent building units remain in the resulting trimer aggregate as three spherical aromatic states. Thus, cluster-based materials can be envisaged from stable spherical aromatic units, guiding further experimental realization of cluster-based aggregates.
{"title":"[o-C2B10H10]3 as a trimer aggregate of spherical aromatic carboranes. Persistence and interplay between spherical aromatic states","authors":"Peter L. Rodriguez-Kessler , Alvaro Muñoz-Castro","doi":"10.1016/j.cplett.2024.141752","DOIUrl":"10.1016/j.cplett.2024.141752","url":null,"abstract":"<div><div>Envisaging cluster-based materials requires a fundamental understanding of the aggregation processes and resulting properties. The inherent spherical aromatic properties of carboranes trigger further evaluation of the persistence of such property in the resulting cluster aggregate. Here, we evaluated the formation of a trimeric species based on the neutral [<em>o</em>-C<sub>2</sub>B<sub>10</sub>H<sub>12</sub>] cluster on the [<em>o</em>-C<sub>2</sub>B<sub>10</sub>H<sub>10</sub>]<sub>3</sub> form. The obtained results show that the inherent spherical aromatic characteristics of the constituent building units remain in the resulting trimer aggregate as three spherical aromatic states. Thus, cluster-based materials can be envisaged from stable spherical aromatic units, guiding further experimental realization of cluster-based aggregates.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141752"},"PeriodicalIF":2.8,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655882","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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