Pub Date : 2025-01-18DOI: 10.1016/j.ssc.2025.115844
H. Mes-adi , M. Lablali , M. Ait ichou , K. Saadouni , M. Mazroui
Thin-film coatings of metals, particularly Gold (Au) and Silver (Ag), have proven to be highly promising for improving the performance and efficiency of micro/nano-electromechanical systems (MEMS/NEMS). This interest needs to explore their mechanical properties. Here, nanoindentation is used to investigate the details of deformation mechanisms and mechanical properties of Au coating film on Ag substrate using molecular dynamics (MD) simulations. The effects of coating Au thickness and indentation velocity on the indented Au/Ag bilayers are investigated by analyzing the load-displacement, hardness, structure and dislocation movement. Most interestingly, the results reveal that the Au/Ag bilayer exhibits significant strengthening when the thickness of the coating Au film is decreased. It is found that the values of force and hardness increase as the coating Au film thickness decreases. Based on extraction dislocations analysis (DXA), a large number of dislocations propagate through the interface when the Au film thickness is below 12 Å. In addition, the variation of indentation velocity shows a significant effect on the mechanical properties of Au/Ag bilayers. The Common Neighbor Analysis (CNA) demonstrates that more defects are generated during nanoindentation process. Accordingly, the force and hardness are found to increase with increasing indentation velocity.
{"title":"Strengthening mechanisms and deformation behavior of Au/Ag bilayer using nanoindentation","authors":"H. Mes-adi , M. Lablali , M. Ait ichou , K. Saadouni , M. Mazroui","doi":"10.1016/j.ssc.2025.115844","DOIUrl":"10.1016/j.ssc.2025.115844","url":null,"abstract":"<div><div>Thin-film coatings of metals, particularly Gold (Au) and Silver (Ag), have proven to be highly promising for improving the performance and efficiency of micro/nano-electromechanical systems (MEMS/NEMS). This interest needs to explore their mechanical properties. Here, nanoindentation is used to investigate the details of deformation mechanisms and mechanical properties of Au coating film on Ag substrate using molecular dynamics (MD) simulations. The effects of coating Au thickness and indentation velocity on the indented Au/Ag bilayers are investigated by analyzing the load-displacement, hardness, structure and dislocation movement. Most interestingly, the results reveal that the Au/Ag bilayer exhibits significant strengthening when the thickness of the coating Au film is decreased. It is found that the values of force and hardness increase as the coating Au film thickness decreases. Based on extraction dislocations analysis (DXA), a large number of dislocations propagate through the interface when the Au film thickness is below 12 Å. In addition, the variation of indentation velocity shows a significant effect on the mechanical properties of Au/Ag bilayers. The Common Neighbor Analysis (CNA) demonstrates that more defects are generated during nanoindentation process. Accordingly, the force and hardness are found to increase with increasing indentation velocity.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115844"},"PeriodicalIF":2.1,"publicationDate":"2025-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129167","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-18DOI: 10.1016/j.ssc.2025.115845
Nilesh Dalla , Paweł Kulboka , Michał Kobecki , Jan Misiak , Paweł Prystawko , Henryk Turski , Piotr Kossacki , Tomasz Jakubczyk
In this work, we analyze the relevance of excitation parameters on the emission from single-photon emitting defect centers in GaN. We investigate the absorption spectrum of different emitters by photoluminescence excitation technique at 10 K. We report large spectral jumps (shifts up to 22 meV) in the emitters’ zero-phonon line (ZPL). The likelihood of such jumps is increased by the change in excitation energy. The shifts could indicate a large built-in dipole moment of the defects and suggest a possibility to electrically tune their ZPL in a wide range. From the photoluminescence excitation studies, we observe that for majority of the emitters the absorption peaks exist between 2 and 2.55 eV. The absorption peaks vary from emitter to emitter, and no universal absorption pattern is apparent. Finally, for selected emitters we observe significantly reduced spectral diffusion and instrument-limited linewidth of (0.04 nm). These findings show a new perspective for atomic defect GaN emitters as sources of coherent photons, shine new light on their energy level structure and show the possibility of tuning the ZPL, paving the way to fully harness their potential for applications in quantum technologies.
{"title":"Off-resonant photoluminescence spectroscopy of high-optical quality single photon emitters in GaN","authors":"Nilesh Dalla , Paweł Kulboka , Michał Kobecki , Jan Misiak , Paweł Prystawko , Henryk Turski , Piotr Kossacki , Tomasz Jakubczyk","doi":"10.1016/j.ssc.2025.115845","DOIUrl":"10.1016/j.ssc.2025.115845","url":null,"abstract":"<div><div>In this work, we analyze the relevance of excitation parameters on the emission from single-photon emitting defect centers in GaN. We investigate the absorption spectrum of different emitters by photoluminescence excitation technique at 10<!--> <!-->K. We report large spectral jumps (shifts up to 22<!--> <!-->meV) in the emitters’ zero-phonon line (ZPL). The likelihood of such jumps is increased by the change in excitation energy. The shifts could indicate a large built-in dipole moment of the defects and suggest a possibility to electrically tune their ZPL in a wide range. From the photoluminescence excitation studies, we observe that for majority of the emitters the absorption peaks exist between 2 and 2.55<!--> <!-->eV. The absorption peaks vary from emitter to emitter, and no universal absorption pattern is apparent. Finally, for selected emitters we observe significantly reduced spectral diffusion and instrument-limited linewidth of <span><math><mrow><mn>138</mn><mspace></mspace><mi>μ</mi><mi>eV</mi></mrow></math></span> (0.04 nm). These findings show a new perspective for atomic defect GaN emitters as sources of coherent photons, shine new light on their energy level structure and show the possibility of tuning the ZPL, paving the way to fully harness their potential for applications in quantum technologies.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115845"},"PeriodicalIF":2.1,"publicationDate":"2025-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128647","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-17DOI: 10.1016/j.ssc.2025.115846
Mubashir Hussain , Farooq Ali , Hamid Ullah , Asghar Ali , Young-Han Shin , Khalid M. Elhindi
Using first principle calculations, we investigated the effects of strain (tensile and compressive) on optoelectronics and thermoelectric properties of ZnZrO3. The unstrained ZnZrO3 reveals an indirect band gap of 1.41 eV. The applied strain significantly tunes the band gap of ZnZrO3. Interestingly, the applied strain (−7%) alters the indirect band gap nature ZnZrO3 to the direct one, which could be quite remarkable for solar cell industry. Moreover, the sharp absorption peaks confirms the direct transition of electrons from valence to conduction band in the visible region and ultra-violet region. Furthermore, the ZnZrO3 exhibits an appropriate band-edge alignment with the redox potential of water. Additionally, the applied strain enhances the zT of ZnZrO3 from 3.54 to 3.78. Thus, based on our findings strain dependent ZnZrO3 could open the routes to further investigation for optoelectronics, thermoelectric and photo-catalytic devices.
{"title":"Strain dependent physical properties of the lead-free perovoskite ZnZrO3 for energy device applications","authors":"Mubashir Hussain , Farooq Ali , Hamid Ullah , Asghar Ali , Young-Han Shin , Khalid M. Elhindi","doi":"10.1016/j.ssc.2025.115846","DOIUrl":"10.1016/j.ssc.2025.115846","url":null,"abstract":"<div><div>Using first principle calculations, we investigated the effects of strain (tensile and compressive) on optoelectronics and thermoelectric properties of ZnZrO<sub>3</sub>. The unstrained ZnZrO<sub>3</sub> reveals an indirect band gap of 1.41 eV. The applied strain significantly tunes the band gap of ZnZrO<sub>3</sub>. Interestingly, the applied strain (−7%) alters the indirect band gap nature ZnZrO<sub>3</sub> to the direct one, which could be quite remarkable for solar cell industry. Moreover, the sharp absorption peaks confirms the direct transition of electrons from valence to conduction band in the visible region and ultra-violet region. Furthermore, the ZnZrO<sub>3</sub> exhibits an appropriate band-edge alignment with the redox potential of water. Additionally, the applied strain enhances the zT of ZnZrO<sub>3</sub> from 3.54 to 3.78. Thus, based on our findings strain dependent ZnZrO<sub>3</sub> could open the routes to further investigation for optoelectronics, thermoelectric and photo-catalytic devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115846"},"PeriodicalIF":2.1,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-16DOI: 10.1016/j.ssc.2025.115843
N. Zhang , P.P. Jia , M.M. Zhu , L.Y. Kong , J. Li , Q.Y. Guo , Y.H. Zhang , Z.Y. Liu , T. Li , Y.Y. Guo , S. Zhou , G.L. Song
Lead-free antiferroelectric AgNbO3 (AN) ceramics have attracted significant attention due to their potential in energy storage applications. However, the presence of the ferrielectric phase and field-induced phase transitions result in substantial remnant polarization (Pr) and hysteresis loss, which substantially diminishes their energy storage properties. In this study, relaxor ferroelectric (RFE) materials, specifically Bi(Mg2/3Nb1/3)O3 (BMN) and (Bi0.5Na0.5)TiO3 (BNT), were incorporated into AN ceramics to enhance their antiferroelectric properties and introduce relaxation behavior. The reduced tolerance factor and enhanced disordered local structure effectively stabilized the antiferroelectricity, thereby mitigating hysteresis loss and Pr. The AN-0.5 mol.% RFE ceramics demonstrated significantly enhanced recoverable energy density (Wrec ≈ 3.95−4.16 J/cm3) and efficiency (η ≈ 51.82−52.85 %) in comparison to pristine AN, even under relatively low electric fields (E ≤ 204 kV/cm). These findings highlight that RFE-modified AN-based ceramics are highly efficient lead-free antiferroelectrics for low-electric-field high-energy storage applications.
{"title":"Enhanced energy-storage performance in AgNbO3-based lead-free antiferroelectrics via relaxor ferroelectric subsitution","authors":"N. Zhang , P.P. Jia , M.M. Zhu , L.Y. Kong , J. Li , Q.Y. Guo , Y.H. Zhang , Z.Y. Liu , T. Li , Y.Y. Guo , S. Zhou , G.L. Song","doi":"10.1016/j.ssc.2025.115843","DOIUrl":"10.1016/j.ssc.2025.115843","url":null,"abstract":"<div><div>Lead-free antiferroelectric AgNbO<sub>3</sub> (AN) ceramics have attracted significant attention due to their potential in energy storage applications. However, the presence of the ferrielectric phase and field-induced phase transitions result in substantial remnant polarization (P<sub>r</sub>) and hysteresis loss, which substantially diminishes their energy storage properties. In this study, relaxor ferroelectric (RFE) materials, specifically Bi(Mg<sub>2/3</sub>Nb<sub>1/3</sub>)O<sub>3</sub> (BMN) and (Bi<sub>0.5</sub>Na<sub>0.5</sub>)TiO<sub>3</sub> (BNT), were incorporated into AN ceramics to enhance their antiferroelectric properties and introduce relaxation behavior. The reduced tolerance factor and enhanced disordered local structure effectively stabilized the antiferroelectricity, thereby mitigating hysteresis loss and P<sub>r</sub>. The AN-0.5 mol.% RFE ceramics demonstrated significantly enhanced recoverable energy density (W<sub>rec</sub> ≈ 3.95<em>−</em>4.16 J/cm<sup>3</sup>) and efficiency (η ≈ 51.82<em>−</em>52.85 %) in comparison to pristine AN, even under relatively low electric fields (E ≤ 204 kV/cm). These findings highlight that RFE-modified AN-based ceramics are highly efficient lead-free antiferroelectrics for low-electric-field high-energy storage applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115843"},"PeriodicalIF":2.1,"publicationDate":"2025-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128841","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-15DOI: 10.1016/j.ssc.2025.115838
Abdellah Hbab, Lahcen Ait Lamine, Said Amounas, Hassan Chaib
Within the framework of density functional theory, we used different types of exchange–correlation functionals with the three existing types of pseudopotentials to study the structural, electrical, electronic and optical properties of lithium niobate in its ferroelectric phase. Among the types of exchange–correlation functionals implemented in Quantum Espresso, we considered twenty-eight types in the present study. The calculations show that, for all the magnitudes studied here, the calculated values depend on the type of the exchange–correlation functionals considered in the calculation. However, for a given type of functionals, the values obtained by using pseudopotentials of type USPP and those obtained by using pseudopotentials of type PAW are almost identical. In general, the results obtained by using pseudopotentials of types USPP and PAW are more satisfactory than those obtained using pseudopotentials of type NCPP, particularly for spontaneous polarization, energy band gap and refractive indices. However, it was found that the best values for these magnitudes, i.e. those with the smallest deviation from the corresponding measured values, were obtained by using exchange–correlation functionals of types HCTH and OLYP and pseudopotentials of types USPP and PAW. Finally, the study of the spectra of optical magnitudes shows that lithium niobate in its ferroelectric phase presents interesting absorption characteristics in the ultraviolet region of the spectrum, which make it suitable for use in the manufacture of ultraviolet detectors useful for several technological applications.
{"title":"Dependence of structural, electrical, electronic and optical properties of lithium niobate on the types of pseudopotentials and exchange–correlation functionals: A DFT investigation","authors":"Abdellah Hbab, Lahcen Ait Lamine, Said Amounas, Hassan Chaib","doi":"10.1016/j.ssc.2025.115838","DOIUrl":"10.1016/j.ssc.2025.115838","url":null,"abstract":"<div><div>Within the framework of density functional theory, we used different types of exchange–correlation functionals with the three existing types of pseudopotentials to study the structural, electrical, electronic and optical properties of lithium niobate in its ferroelectric phase. Among the types of exchange–correlation functionals implemented in Quantum Espresso, we considered twenty-eight types in the present study. The calculations show that, for all the magnitudes studied here, the calculated values depend on the type of the exchange–correlation functionals considered in the calculation. However, for a given type of functionals, the values obtained by using pseudopotentials of type USPP and those obtained by using pseudopotentials of type PAW are almost identical. In general, the results obtained by using pseudopotentials of types USPP and PAW are more satisfactory than those obtained using pseudopotentials of type NCPP, particularly for spontaneous polarization, energy band gap and refractive indices. However, it was found that the best values for these magnitudes, i.e. those with the smallest deviation from the corresponding measured values, were obtained by using exchange–correlation functionals of types HCTH and OLYP and pseudopotentials of types USPP and PAW. Finally, the study of the spectra of optical magnitudes shows that lithium niobate in its ferroelectric phase presents interesting absorption characteristics in the ultraviolet region of the spectrum, which make it suitable for use in the manufacture of ultraviolet detectors useful for several technological applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115838"},"PeriodicalIF":2.1,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129156","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-15DOI: 10.1016/j.ssc.2025.115836
Muhammad Haider Saleem , Shaista Ali , Muhammad Akhyar Farrukh , Syed Sajid Ali Gillani
Nd2O3 is thermally stable at high temperatures which open up its wide applications such as in optics and energy storage material. In this paper, a novel solution combustion method is used for the synthesis of Nd2O3 nanoparticles with high direct band gap 5.7 (eV) calculated using wood-Tauc relation can act as the perfect inert material. FTIR confirms the characteristic Nd-O peak at the 660 cm−1 and ED-XRF indicates the 99.5 % pure Nd2O3, while the particle size of less than <100 nm was confirmed by zeta potential in both crystalline structures. SEM analysis indicates the amorphous morphology and XRD confirmed cuboid shape crystalite structure at 600 °C with a crystallite size of 4.22 nm and hexagonal at 900 °C with crystallite size of 5.22 nm. Cyclic voltammetry confirms faradaic behavior in both structures of Nd2O3. The DFT analysis gave us information about their electronic band structure along with the density of states & optical properties which is close to the experimental and reported data that helps to predict their properties in different crystalline structures with high optical dielectric constants for Cubic structure & high electron density in Hexagonal structure.
{"title":"Investigating the properties of cubic and hexagonal Nd2O3 nanoparticles for optics & energy storage material: Experimental and DFT approach","authors":"Muhammad Haider Saleem , Shaista Ali , Muhammad Akhyar Farrukh , Syed Sajid Ali Gillani","doi":"10.1016/j.ssc.2025.115836","DOIUrl":"10.1016/j.ssc.2025.115836","url":null,"abstract":"<div><div>Nd<sub>2</sub>O<sub>3</sub> is thermally stable at high temperatures which open up its wide applications such as in optics and energy storage material. In this paper, a novel solution combustion method is used for the synthesis of Nd<sub>2</sub>O<sub>3</sub> nanoparticles with high direct band gap 5.7 (eV) calculated using wood-Tauc relation can act as the perfect inert material. FTIR confirms the characteristic Nd-O peak at the 660 cm<sup>−1</sup> and ED-XRF indicates the 99.5 % pure Nd<sub>2</sub>O<sub>3</sub>, while the particle size of less than <100 nm was confirmed by zeta potential in both crystalline structures. SEM analysis indicates the amorphous morphology and XRD confirmed cuboid shape crystalite structure at 600 °C with a crystallite size of 4.22 nm and hexagonal at 900 °C with crystallite size of 5.22 nm. Cyclic voltammetry confirms faradaic behavior in both structures of Nd<sub>2</sub>O<sub>3</sub>. The DFT analysis gave us information about their electronic band structure along with the density of states & optical properties which is close to the experimental and reported data that helps to predict their properties in different crystalline structures with high optical dielectric constants for Cubic structure & high electron density in Hexagonal structure.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115836"},"PeriodicalIF":2.1,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128654","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-12DOI: 10.1016/j.ssc.2025.115842
H. Ferhati , K. Kacha , F. Djeffal
Kesterite solar cells have been identified as promising candidates for high-efficiency and environmentally sustainable thin-film photovoltaic applications. These devices exhibit tunable bandgap and good optical absorption properties. However, improvements in regarding light absorption, open-circuit deficit and short-circuit current are urgently required to overcome the efficiency limitations. The present investigation aims at developing a new design framework based on combining FDTD-PSO (Particle Swarm Optimization) numerical simulations, in order to improve the photovoltaic performance of the thin-film CZTS solar cells. To do so, comprehensive numerical analysis based on FDTD technique are carried out to study the photovoltaic properties of the solar cell including the impact of various metallic layers (MLs) such as gold, silver and copper inserted in the ZnO buffer layer and its geometry on the device performance. In addition, PSO method is used to identify the best metal choice in ZnO/metal/ZnO buffer and the associated best geometry allowing the highest efficiency of ACZTSSe solar cell. It is found that the insertion of metallic layer in the ZnO film leads to induce enhanced light management, which resulted in improved photovoltaic performances of ACZTSSe solar cell. The optimized structure shows a high power conversion efficiency of 15.8 %, improved short circuit current of 35.7 mA/cm2 and a superior fill factor of 74 %. The recorded photovoltaic performances demonstrate the potential of the adopted design strategy for developing efficient thin-film solar cells, which can provide new paths and promising approach to improve the emerging photovoltaic systems based on thin-film technology.
{"title":"Efficient ACZTS solar cells using optimized ZnO/metal/ZnO buffer multilayer: A combined FDTD-PSO approach","authors":"H. Ferhati , K. Kacha , F. Djeffal","doi":"10.1016/j.ssc.2025.115842","DOIUrl":"10.1016/j.ssc.2025.115842","url":null,"abstract":"<div><div>Kesterite solar cells have been identified as promising candidates for high-efficiency and environmentally sustainable thin-film photovoltaic applications. These devices exhibit tunable bandgap and good optical absorption properties. However, improvements in regarding light absorption, open-circuit deficit and short-circuit current are urgently required to overcome the efficiency limitations. The present investigation aims at developing a new design framework based on combining FDTD-PSO (Particle Swarm Optimization) numerical simulations, in order to improve the photovoltaic performance of the thin-film CZTS solar cells. To do so, comprehensive numerical analysis based on FDTD technique are carried out to study the photovoltaic properties of the solar cell including the impact of various metallic layers (MLs) such as gold, silver and copper inserted in the ZnO buffer layer and its geometry on the device performance. In addition, PSO method is used to identify the best metal choice in ZnO/metal/ZnO buffer and the associated best geometry allowing the highest efficiency of ACZTSSe solar cell. It is found that the insertion of metallic layer in the ZnO film leads to induce enhanced light management, which resulted in improved photovoltaic performances of ACZTSSe solar cell. The optimized structure shows a high power conversion efficiency of 15.8 %, improved short circuit current of 35.7 mA/cm<sup>2</sup> and a superior fill factor of 74 %. The recorded photovoltaic performances demonstrate the potential of the adopted design strategy for developing efficient thin-film solar cells, which can provide new paths and promising approach to improve the emerging photovoltaic systems based on thin-film technology.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115842"},"PeriodicalIF":2.1,"publicationDate":"2025-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128655","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability. Understanding and optimizing the surface composition of Ni-Mo alloys is critical for enhancing their performance in practical applications. Traditional experimental surface analysis techniques, while informative, are often prohibitive in terms of cost and time. Likewise, theoretical approaches such as first-principle calculations demand substantial computational resources and it is difficult to simulate large structures. This study introduces an alternative approach utilizing hybrid Monte-Carlo/Molecular Dynamics (MC/MD) simulations to investigate the surface composition of Ni-Mo alloys. We report the development of an optimized Embedded-Atom Method (EAM) potential specifically for Ni-Mo alloys, carefully parameterized using empirical lattice constants and formation energies of elemental and face-centered cubic (FCC) Ni-Mo solid solution alloys. The reliability of the EAM potential is corroborated via the evaluation of equations of state, with a particular focus on reproducing structural properties. Utilizing this validated potential, MC/MD simulations were performed to understand the depth-wise variations in the compositions of Ni-Mo alloy nanoparticles and extended surfaces. These simulations reveal a preferential segregation of nickel on surface, and molybdenum in sub-surface layer. Due to this preferential segregation, it is imperative to consider surface segregation while tailoring the surface properties for targeted applications.
{"title":"Investigating surface composition of Ni-Mo alloys: A hybrid Monte Carlo/Molecular Dynamics approach","authors":"Ambesh Gupta , Chinmay Dahale , Soumyadipta Maiti , Sriram Goverapet Srinivasan , Beena Rai","doi":"10.1016/j.ssc.2025.115841","DOIUrl":"10.1016/j.ssc.2025.115841","url":null,"abstract":"<div><div>Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability. Understanding and optimizing the surface composition of Ni-Mo alloys is critical for enhancing their performance in practical applications. Traditional experimental surface analysis techniques, while informative, are often prohibitive in terms of cost and time. Likewise, theoretical approaches such as first-principle calculations demand substantial computational resources and it is difficult to simulate large structures. This study introduces an alternative approach utilizing hybrid Monte-Carlo/Molecular Dynamics (MC/MD) simulations to investigate the surface composition of Ni-Mo alloys. We report the development of an optimized Embedded-Atom Method (EAM) potential specifically for Ni-Mo alloys, carefully parameterized using empirical lattice constants and formation energies of elemental and face-centered cubic (FCC) Ni-Mo solid solution alloys. The reliability of the EAM potential is corroborated via the evaluation of equations of state, with a particular focus on reproducing structural properties. Utilizing this validated potential, MC/MD simulations were performed to understand the depth-wise variations in the compositions of Ni-Mo alloy nanoparticles and extended surfaces. These simulations reveal a preferential segregation of nickel on surface, and molybdenum in sub-surface layer. Due to this preferential segregation, it is imperative to consider surface segregation while tailoring the surface properties for targeted applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115841"},"PeriodicalIF":2.1,"publicationDate":"2025-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128645","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-11DOI: 10.1016/j.ssc.2025.115840
Navdeep Kaur , Jaya Madan , Rosa Belén Ramos Jiménez , Diego Ramiro Ñacato Estrella , Rahul Pandey
The incorporation of lead in perovskite solar cell (PSC) designs poses substantial environmental risks. In this context, tin-based perovskites are the probable aspirant, for the design of PSC, which possess similar chemical properties as lead. Additionally, Cs+ inorganic perovskites are gaining traction due to impressive stable PV performance, and to address the stability concerns associated with hybrid perovskite material. This study delves into investigating the photovoltaic (PV) performance of bandgap graded CsSnI3-xBrx (x = 0 to 3) tin associated all-inorganic perovskite solar cell (TAI-PSC) using SCAPS-1D simulator. Moreover, this novel approach integrates 2D MXene as electrodes, eliminating the need for electron and hole transport layers (ETL/HTL), resulting in a more cost-effective PSC design. The proposed solar cell Zr2C-F (Zirconium carbide, surface termination with fluorine atoms/CsSnI3-xBrx (x = 0 to 3)/Ta4C3-O (Tantalum carbide, surface termination with oxygen atoms) where CsSnI3-xBrx (x = 0 to 3) serves as a light harvest layer, exhibited variation in energy bandgap/affinity with bromide concentration x, while deploying bandgap grading. By optimizing the light absorption and charge carrier dynamics, bandgap grading enhances the photovoltaic (PV) performance of solar cells. The work function of adopted 2D MXene Zr2C-F (as the top electrode) and Ta4C3-O (as the bottom electrode) is 4.01 eV and 5.36 eV, respectively. This work has adopted the parabolic and exponential-graded active layers, enhanced the light spectrum absorption and generating more electron-hole pairs (EHP). The PV performance of graded CsSnI3-xBrx (x = 0 to 3) TAI-PSC with 2D MXene layers is remarkable, achieving power conversion efficiencies (PCE) of 33.66 % for parabolic grading and 34.51 % for exponential grading, respectively. This investigation provides a window of opportunity for researchers to design ETL/HTL-free, cost-effective, ecologically friendly PSC, and underscores the potential of integrating 2D MXene as end electrodes.
{"title":"Tailored bandgap grading in CsSnI3-xBrx all inorganic perovskite solar cells with 2D MXene electrodes: A path to high-efficiency photovoltaics","authors":"Navdeep Kaur , Jaya Madan , Rosa Belén Ramos Jiménez , Diego Ramiro Ñacato Estrella , Rahul Pandey","doi":"10.1016/j.ssc.2025.115840","DOIUrl":"10.1016/j.ssc.2025.115840","url":null,"abstract":"<div><div>The incorporation of lead in perovskite solar cell (PSC) designs poses substantial environmental risks. In this context, tin-based perovskites are the probable aspirant, for the design of PSC, which possess similar chemical properties as lead. Additionally, Cs<sup>+</sup> inorganic perovskites are gaining traction due to impressive stable PV performance, and to address the stability concerns associated with hybrid perovskite material. This study delves into investigating the photovoltaic (PV) performance of bandgap graded CsSnI<sub>3-x</sub>Br<sub>x</sub> (x = 0 to 3) tin associated all-inorganic perovskite solar cell (TAI-PSC) using SCAPS-1D simulator. Moreover, this novel approach integrates 2D MXene as electrodes, eliminating the need for electron and hole transport layers (ETL/HTL), resulting in a more cost-effective PSC design. The proposed solar cell Zr<sub>2</sub>C-F (Zirconium carbide, surface termination with fluorine atoms/CsSnI<sub>3-x</sub>Br<sub>x</sub> (x = 0 to 3)/Ta<sub>4</sub>C<sub>3</sub>-O (Tantalum carbide, surface termination with oxygen atoms) where CsSnI<sub>3-x</sub>Br<sub>x</sub> (x = 0 to 3) serves as a light harvest layer, exhibited variation in energy bandgap/affinity with bromide concentration x, while deploying bandgap grading. By optimizing the light absorption and charge carrier dynamics, bandgap grading enhances the photovoltaic (PV) performance of solar cells. The work function of adopted 2D MXene Zr<sub>2</sub>C-F (as the top electrode) and Ta<sub>4</sub>C<sub>3</sub>-O (as the bottom electrode) is 4.01 eV and 5.36 eV, respectively. This work has adopted the parabolic and exponential-graded active layers, enhanced the light spectrum absorption and generating more electron-hole pairs (EHP). The PV performance of graded CsSnI<sub>3-x</sub>Br<sub>x</sub> (x = 0 to 3) TAI-PSC with 2D MXene layers is remarkable, achieving power conversion efficiencies (PCE) of 33.66 % for parabolic grading and 34.51 % for exponential grading, respectively. This investigation provides a window of opportunity for researchers to design ETL/HTL-free, cost-effective, ecologically friendly PSC, and underscores the potential of integrating 2D MXene as end electrodes.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115840"},"PeriodicalIF":2.1,"publicationDate":"2025-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129169","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Nanoparticles functionalized with dithiocarbamate groups are well known for their high uptake efficiency of Hg(II) from water but where and how Hg coordinates is still an open question.
In the present work, Perturbed Angular Correlations spectroscopy was combined with Density Functional Theory modelling to answer that question. Measuring the electric field gradient and comparing it with its calculated counterpart allows to determine the most probable local environment of Hg and its coordination, both for dithiocarbamate functionalized nanoparticles and for silica coated magnetite nanoparticles.
The calculated bonding energy also answers why dithiocarbamate functionalized nanoparticles present such a high sorption efficiency.
{"title":"Hg sorption by Fe3O4/SiO2 core-shell nanoparticles functionalized with dithiocarbamate: Determining Hg coordination with a combined experimental and ab-initio approach","authors":"C.O. Amorim , N.M. Fortunato , A.S. Fenta , J.N. Gonçalves , D.S. Tavares , C.B. Lopes , T. Trindade , J.G. Correia , V.S. Amaral","doi":"10.1016/j.ssc.2025.115829","DOIUrl":"10.1016/j.ssc.2025.115829","url":null,"abstract":"<div><div>Nanoparticles functionalized with dithiocarbamate groups are well known for their high uptake efficiency of Hg(II) from water but where and how Hg coordinates is still an open question.</div><div>In the present work, Perturbed Angular Correlations spectroscopy was combined with Density Functional Theory modelling to answer that question. Measuring the electric field gradient and comparing it with its calculated counterpart allows to determine the most probable local environment of Hg and its coordination, both for dithiocarbamate functionalized nanoparticles and for silica coated magnetite nanoparticles.</div><div>The calculated bonding energy also answers why dithiocarbamate functionalized nanoparticles present such a high sorption efficiency.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115829"},"PeriodicalIF":2.1,"publicationDate":"2025-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128656","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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