Halide perovskites show excellent optoelectronic properties for solar cell application.Notably,perovskite crystalline structures have been widely re-ported to deliver superior ferroelectric properties.As a result,the ...Halide perovskites show excellent optoelectronic properties for solar cell application.Notably,perovskite crystalline structures have been widely re-ported to deliver superior ferroelectric properties.As a result,the integration of the ferroelectric process with the photon‐to‐electron energy conversion process becomes feasible to generate interesting photo‐physical properties and further boost the device performance of perovskite solar cells(PSCs),which have started to attract more and more attention in recent years.Here,we have reviewed the recent progress in PSCs with ferroelectricity(FE‐PSCs),by classifying them into three regimes according to the degree of phase segre-gation,for example,the layer‐structured ferroelectric/halide perovskite com-posite,micro phase‐separated ferroelectric/halide perovskite composite,and the intrinsic ferroelectric halide perovskite composite.The different composite structures enable a large range of interesting optoelectronic properties and the specific structure significantly enhances the device performance of PSCs.The most prominent contribution of ferroelectricity is that it can provide an extra electrical field to drive charge generation,transport,and collection.Further,key challenges and opportunities of the integration of ferroelectricity with photo-voltaics are discussed.We hope our work can draw intensive attention in this field to accelerate the establishment of the basic theories in ferroelectricity and the commercialization of PSCs.展开更多
The anomalous magnetic(MDM)and electric(EDM)dipole moments of theτlepton serve as crucial indicators of new physics beyond the standard model.Leveraging azimuthal angular asymmetry as a novel tool in ultraperipheral ...The anomalous magnetic(MDM)and electric(EDM)dipole moments of theτlepton serve as crucial indicators of new physics beyond the standard model.Leveraging azimuthal angular asymmetry as a novel tool in ultraperipheral collisions(UPCs),we attain unparalleled precision in the study of these key properties.Driven by the highly linear polarization of coherent photons,this method uniquely enables both the MDM and EDM to contribute to the cos 2φangular distribution in similar magnitudes.Importantly,our approach substantially narrows the parameter space,excluding more than half of it compared to expected UPC-based measurements reliant solely on the total cross-section.This method not only provides improved constraints but also minimizes the need for additional theoretical assumptions,and offers a novel avenue to probe the EDM effects.展开更多
The dipole moments, angular momenta and gyromagnetic ratios of the electron and the proton were obtained earlier. In this note, we derive the corresponding expressions for the neutron and the muon. This work relies on...The dipole moments, angular momenta and gyromagnetic ratios of the electron and the proton were obtained earlier. In this note, we derive the corresponding expressions for the neutron and the muon. This work relies on the results obtained earlier for the angular momenta and dipole moments of rotating spherical bodies.展开更多
Theoretical investigation of the lowest electronic states of ScSe molecule, in the representation 2s+1Λ(+/-), has been performed via CASSCF and MRCI + Q (single and double excitations with Davidson correction) calcul...Theoretical investigation of the lowest electronic states of ScSe molecule, in the representation 2s+1Λ(+/-), has been performed via CASSCF and MRCI + Q (single and double excitations with Davidson correction) calculations. The calculated potential energy curves (PECs), permanent dipole moment curves (PDMCs), and spectroscopic constants are reported for the 14 lowest electronic states. The comparison of the present results with the rare available theoretical data in literature shows an overall good agreement. To the best of our knowledge, 13 electronic states of the ScSe molecule are not yet investigated either experimentally or theoretically;they are investigated in the present work for the first time.展开更多
The theoretical investigation of the potential energy curves, in the representation 2s+1Λ(+/-), of the 27 low-lying Doublet and Quartet electronic states of the BP+ molecular ion has been performed with the methods i...The theoretical investigation of the potential energy curves, in the representation 2s+1Λ(+/-), of the 27 low-lying Doublet and Quartet electronic states of the BP+ molecular ion has been performed with the methods in quantum chemistry, the Complete Active Space Self Consistent Field (CASSCF) and the Multireference Configuration Interaction (MRCI) calculations. The harmonic vibrational frequency ωe, the inter-nuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment have also been calculated. Twenty-three new electronic states have been investigated here for the first time. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement. These investigated data can be a conducive to further work on BP+ molecular ion in both experimental and theoretical research.展开更多
Complete Active Space Self Consistent Field (CASSCF) with Multireference Configuration Interaction (MRCI) and Rayleigh-Schrodinger Perturbation Theory (RSPT2-RS2) methods have been used to investigate the potential en...Complete Active Space Self Consistent Field (CASSCF) with Multireference Configuration Interaction (MRCI) and Rayleigh-Schrodinger Perturbation Theory (RSPT2-RS2) methods have been used to investigate the potential energy curves for the 12 low-lying singlet and triplet electronic states in the representation 2s+1Λ(+/-) of the molecule BaS with Davidson corrections. The harmonic frequency we, the internuclear distance Re, the electronic energy with respect to the ground state Te, the rotational constants Be and the permanent dipole moment have been calculated for these electronic states. The eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constant Dv and the abscissas of the turning points Rmin and Rmax have been investigated using the canonical functions approach. Nine new electronic states have been investigated here for the first time. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement.展开更多
Methylcyanopolyynes (CH3-[C≡C]n-CN) are a particular kind of linear molecular wires, where the first three oligomers have been detected in the interstellar medium, particularly in CW Leonis (IRC + 10216), as well as ...Methylcyanopolyynes (CH3-[C≡C]n-CN) are a particular kind of linear molecular wires, where the first three oligomers have been detected in the interstellar medium, particularly in CW Leonis (IRC + 10216), as well as in the envelopes of carbon-rich stars in a similar way to the unsubstituted cyanopolyynes. Based on the projected natural distribution in cold clouds under LTE, we have determined the radial column density of new expected methylcyanopolyynes to be present in CW Leonis (IRC + 10216). By following, we have made use of the inner molecular resistances of the internal charge transfer process presenting in these oligomeric species in order to determine the reactivity trends between them. Therefore, geometrical parameters and dipole moments determinations for these methylcyanopolyynes involving the n = 1 to 14 molecular species were obtained from Ab initio molecular orbital calculations by means of a GAUSSIAN Program, using a restricted Hartree-Fock approach and 6-311G* basis set. Our results present a similar behavior observed in cyanopolyynes, where this series reaches a saturation level at the 14th oligomer with a maximum dipole moment of 8.21 ± 0.01 (Debyes). Thus, this molecular wire model permits us to comprehend how these methylcyanopolyynes reach a maximum length in such chemical environment, in agreement to the astronomical observations and cosmological chemical models. The following CH3C9N and CH3C11N oligomers in CW Leonis should be expected near to 3.52 × 1010 [cm2] and 1.82 × 1010 [cm2], respectively.展开更多
Cyanopolyynes (H[C≡C]n-CN or HC2n+1N, where n = 1, 2, 3, …, n) are commonly observed in the interstellar medium (ISM) as well as in the envelopes of carbon-rich stars. These linear molecular structures can be well d...Cyanopolyynes (H[C≡C]n-CN or HC2n+1N, where n = 1, 2, 3, …, n) are commonly observed in the interstellar medium (ISM) as well as in the envelopes of carbon-rich stars. These linear molecular structures can be well described with a one-dimensional conduction model, which considers the scattering processes of electrons through the charge transfer conduction bridge of the H[C≡C]n-molecular wire containing the CN group as an electron-acceptor terminal unit. Therefore, our results using this model enable a better understanding of the longest molecules observed in interstellar space and provide new insight into why these particular cyanopolyynes reach a maximum length, such as is observed from astronomical experimental spectral data and cosmological chemical models. Dipole moments and geometrical parameters of these cyanopolyynes were obtained from ab initio molecular orbital calculations using the restricted Hartree-Fock approach and 6-311G* basis set, in order to obtain the inner resistance as a new parameter of chemical reaction feasibility for this molecular series. Using this last molecular parameter, we have been able to analyze the possibility of identifying long molecular species that can be found under local thermodynamic equilibrium in some ISM such us HC25H, HC27H, and HC29N, which have not been observed at present.展开更多
External electric field of 0.001, 0.01 and 0.05 a.u. changes distribution of the electron density in α- and β-D-glucose, α- and β-D-galactose, α- and β-fructopyranoses and α- and β-fructofuranoses, α- and β-...External electric field of 0.001, 0.01 and 0.05 a.u. changes distribution of the electron density in α- and β-D-glucose, α- and β-D-galactose, α- and β-fructopyranoses and α- and β-fructofuranoses, α- and β-D-ribofuranoses and α and β-D-xylo- furanoses. Hyper-Chem 8.0 software was used together with the AM1 method for optimization of the conformation of the molecules of monosaccharides under study. Then polarizability, charge distribution, potential and dipole moment for molecules placed in the external electric field of 0.000, 0.001, 0.01 and 0.05 a.u. were calculated involving DFT 3-21G method. Application of the external field induced polarizability of electrons, atoms and dipoles, the latter resulting in eventual reorientation of the molecules along the applied field of the molecules and the electron density redistribution at particular atoms. Increase in the field strength generated mostly irregular changes of the electron densities at particular atoms of the molecules as well as polarizabilities. Energy of these molecules and their dipole moments also varied with the strength of the field applied. Results of computations imply that saccharides present in the living organisms may participate in the response of the living organisms to the external electric field affecting metabolism of the molecules in the body fluids by fitting molecules to the enzymes. Structural changes of saccharide components of the membranes can influence the membrane permeability.展开更多
Theoretical investigation of the lowest electronic states of ScS molecule, in the representation 2s+1Λ(+/-), has been performed via CASSCF and MRCI (single and double excitations without Davidson correction) calculat...Theoretical investigation of the lowest electronic states of ScS molecule, in the representation 2s+1Λ(+/-), has been performed via CASSCF and MRCI (single and double excitations without Davidson correction) calculations. The calculated potential energy curves (PECs), permanent dipole moment curves (PDMCs), and spectroscopic constants are reported for the 10 lowest electronic states. The eigenvalues Ev, the rotational constants Bv, and the centrifugal distortion constants Dv have been calculated for various vibrational levels. The comparison of the present results with the available experimental data in literature shows an overall good agreement. To the best of our knowledge, 6 electronic states of the ScS molecule, between 11600 cm-1 and 15000 cm-1 are not yet observed experimentally and are investigated in the present work for the first time.展开更多
We had previously obtained analytical formulae for the dipole moments and angular momenta of rotating spherical bodies. The resulting formulae were applied to the Sun, the star 78 Virginis and the Earth. The agreement...We had previously obtained analytical formulae for the dipole moments and angular momenta of rotating spherical bodies. The resulting formulae were applied to the Sun, the star 78 Virginis and the Earth. The agreement of the theoretical formulae with the actual real situations is indeed remarkable. In this note we apply the same formulae to the electron and the proton, using the classical values of the radii, so no quantum mechanical treatment is considered.展开更多
The potential energy curves (PECs) of the16 lowest electronic states in the representation <sup>2s+1</sup>Λ<sup> (+/-)</sup> of the molecule ScTe have been investigated via ab initio CASSCF an...The potential energy curves (PECs) of the16 lowest electronic states in the representation <sup>2s+1</sup>Λ<sup> (+/-)</sup> of the molecule ScTe have been investigated via ab initio CASSCF and MRCI (single and double excitations with Davidson correction) calculations. The permanent dipole moment curves (PDMCs) and the spectroscopic constants such as vibrational harmonic frequency ω<sub>e</sub>, the internuclear distance at equilibrium R<sub>e</sub>, the rotational constant B<sub>e</sub>, and the electronic transition energy T<sub>e</sub> with respect to the ground state have been calculated for the different bound investigated electronic states. The comparison of the present results with the rare available theoretical data in literature shows an overall good agreement. To the best of our knowledge, 15 electronic states of the ScTe molecule are not yet investigated either experimentally or theoretically, they are investigated in the present work for the first time.展开更多
The Complete Active Space Self Consistent Field (CASSCF) with Multi Reference Configuration Interaction (single and double excitation with Davidson correction) MRCI + Q method has been used to investigate the potentia...The Complete Active Space Self Consistent Field (CASSCF) with Multi Reference Configuration Interaction (single and double excitation with Davidson correction) MRCI + Q method has been used to investigate the potential energy curves of the 17 low-lying triplet electronic states of the molecule BP. The harmonic vibrational frequency ωe, the inter-nuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment have been also calculated. A literature review shows a strong correlation between our investigated data and those previously published either theoretically or experimentally. This work introduces, for the first time, a study of 14 new electronic states. Our spectroscopic data can be a conducive to further work on BP molecule in both experimental and theoretical research.展开更多
基金Innovation and Global EngagementFaculty of Mathematical&Physical Science+11 种基金Research start‐up fund from Zhejiang UniversityChinese Scholarship CouncilUniversity of Sydney‐University College London Partnership Collaboration AwardsNational Key Research and Development Program of China,Grant/Award Number:2022YFB4200600Accelerating CCS Technologies,Horizon2020 Project,Grant/Award Number:691712China Postdoctoral Science Foundation’,Grant/Award Number:2023M743082University College London's ResearchNational Natural Science Foundation of China,Grant/Award Numbers:52127806,52173185NEXTCCUS,Grant/Award Number:327327Department for Energy Security and Net ZeroCornell‐UCL Global Strategic Collaboration AwardsCambridge Materials Limited。
文摘Halide perovskites show excellent optoelectronic properties for solar cell application.Notably,perovskite crystalline structures have been widely re-ported to deliver superior ferroelectric properties.As a result,the integration of the ferroelectric process with the photon‐to‐electron energy conversion process becomes feasible to generate interesting photo‐physical properties and further boost the device performance of perovskite solar cells(PSCs),which have started to attract more and more attention in recent years.Here,we have reviewed the recent progress in PSCs with ferroelectricity(FE‐PSCs),by classifying them into three regimes according to the degree of phase segre-gation,for example,the layer‐structured ferroelectric/halide perovskite com-posite,micro phase‐separated ferroelectric/halide perovskite composite,and the intrinsic ferroelectric halide perovskite composite.The different composite structures enable a large range of interesting optoelectronic properties and the specific structure significantly enhances the device performance of PSCs.The most prominent contribution of ferroelectricity is that it can provide an extra electrical field to drive charge generation,transport,and collection.Further,key challenges and opportunities of the integration of ferroelectricity with photo-voltaics are discussed.We hope our work can draw intensive attention in this field to accelerate the establishment of the basic theories in ferroelectricity and the commercialization of PSCs.
基金supported by the National Natural Science Foundation of China(Grant Nos.12275052,and 12147101)supported by the National Natural Science Foundation of China(Grant Nos.11725520,11675002,and 12235001)+1 种基金Shanghai Natural Science Foundation(Grant No.21ZR1406100)supported by the Institute of High Energy Physics(Contract No.E25153U1)。
文摘The anomalous magnetic(MDM)and electric(EDM)dipole moments of theτlepton serve as crucial indicators of new physics beyond the standard model.Leveraging azimuthal angular asymmetry as a novel tool in ultraperipheral collisions(UPCs),we attain unparalleled precision in the study of these key properties.Driven by the highly linear polarization of coherent photons,this method uniquely enables both the MDM and EDM to contribute to the cos 2φangular distribution in similar magnitudes.Importantly,our approach substantially narrows the parameter space,excluding more than half of it compared to expected UPC-based measurements reliant solely on the total cross-section.This method not only provides improved constraints but also minimizes the need for additional theoretical assumptions,and offers a novel avenue to probe the EDM effects.
文摘The dipole moments, angular momenta and gyromagnetic ratios of the electron and the proton were obtained earlier. In this note, we derive the corresponding expressions for the neutron and the muon. This work relies on the results obtained earlier for the angular momenta and dipole moments of rotating spherical bodies.
文摘Theoretical investigation of the lowest electronic states of ScSe molecule, in the representation 2s+1Λ(+/-), has been performed via CASSCF and MRCI + Q (single and double excitations with Davidson correction) calculations. The calculated potential energy curves (PECs), permanent dipole moment curves (PDMCs), and spectroscopic constants are reported for the 14 lowest electronic states. The comparison of the present results with the rare available theoretical data in literature shows an overall good agreement. To the best of our knowledge, 13 electronic states of the ScSe molecule are not yet investigated either experimentally or theoretically;they are investigated in the present work for the first time.
文摘The theoretical investigation of the potential energy curves, in the representation 2s+1Λ(+/-), of the 27 low-lying Doublet and Quartet electronic states of the BP+ molecular ion has been performed with the methods in quantum chemistry, the Complete Active Space Self Consistent Field (CASSCF) and the Multireference Configuration Interaction (MRCI) calculations. The harmonic vibrational frequency ωe, the inter-nuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment have also been calculated. Twenty-three new electronic states have been investigated here for the first time. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement. These investigated data can be a conducive to further work on BP+ molecular ion in both experimental and theoretical research.
文摘Complete Active Space Self Consistent Field (CASSCF) with Multireference Configuration Interaction (MRCI) and Rayleigh-Schrodinger Perturbation Theory (RSPT2-RS2) methods have been used to investigate the potential energy curves for the 12 low-lying singlet and triplet electronic states in the representation 2s+1Λ(+/-) of the molecule BaS with Davidson corrections. The harmonic frequency we, the internuclear distance Re, the electronic energy with respect to the ground state Te, the rotational constants Be and the permanent dipole moment have been calculated for these electronic states. The eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constant Dv and the abscissas of the turning points Rmin and Rmax have been investigated using the canonical functions approach. Nine new electronic states have been investigated here for the first time. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement.
文摘Methylcyanopolyynes (CH3-[C≡C]n-CN) are a particular kind of linear molecular wires, where the first three oligomers have been detected in the interstellar medium, particularly in CW Leonis (IRC + 10216), as well as in the envelopes of carbon-rich stars in a similar way to the unsubstituted cyanopolyynes. Based on the projected natural distribution in cold clouds under LTE, we have determined the radial column density of new expected methylcyanopolyynes to be present in CW Leonis (IRC + 10216). By following, we have made use of the inner molecular resistances of the internal charge transfer process presenting in these oligomeric species in order to determine the reactivity trends between them. Therefore, geometrical parameters and dipole moments determinations for these methylcyanopolyynes involving the n = 1 to 14 molecular species were obtained from Ab initio molecular orbital calculations by means of a GAUSSIAN Program, using a restricted Hartree-Fock approach and 6-311G* basis set. Our results present a similar behavior observed in cyanopolyynes, where this series reaches a saturation level at the 14th oligomer with a maximum dipole moment of 8.21 ± 0.01 (Debyes). Thus, this molecular wire model permits us to comprehend how these methylcyanopolyynes reach a maximum length in such chemical environment, in agreement to the astronomical observations and cosmological chemical models. The following CH3C9N and CH3C11N oligomers in CW Leonis should be expected near to 3.52 × 1010 [cm2] and 1.82 × 1010 [cm2], respectively.
文摘Cyanopolyynes (H[C≡C]n-CN or HC2n+1N, where n = 1, 2, 3, …, n) are commonly observed in the interstellar medium (ISM) as well as in the envelopes of carbon-rich stars. These linear molecular structures can be well described with a one-dimensional conduction model, which considers the scattering processes of electrons through the charge transfer conduction bridge of the H[C≡C]n-molecular wire containing the CN group as an electron-acceptor terminal unit. Therefore, our results using this model enable a better understanding of the longest molecules observed in interstellar space and provide new insight into why these particular cyanopolyynes reach a maximum length, such as is observed from astronomical experimental spectral data and cosmological chemical models. Dipole moments and geometrical parameters of these cyanopolyynes were obtained from ab initio molecular orbital calculations using the restricted Hartree-Fock approach and 6-311G* basis set, in order to obtain the inner resistance as a new parameter of chemical reaction feasibility for this molecular series. Using this last molecular parameter, we have been able to analyze the possibility of identifying long molecular species that can be found under local thermodynamic equilibrium in some ISM such us HC25H, HC27H, and HC29N, which have not been observed at present.
文摘External electric field of 0.001, 0.01 and 0.05 a.u. changes distribution of the electron density in α- and β-D-glucose, α- and β-D-galactose, α- and β-fructopyranoses and α- and β-fructofuranoses, α- and β-D-ribofuranoses and α and β-D-xylo- furanoses. Hyper-Chem 8.0 software was used together with the AM1 method for optimization of the conformation of the molecules of monosaccharides under study. Then polarizability, charge distribution, potential and dipole moment for molecules placed in the external electric field of 0.000, 0.001, 0.01 and 0.05 a.u. were calculated involving DFT 3-21G method. Application of the external field induced polarizability of electrons, atoms and dipoles, the latter resulting in eventual reorientation of the molecules along the applied field of the molecules and the electron density redistribution at particular atoms. Increase in the field strength generated mostly irregular changes of the electron densities at particular atoms of the molecules as well as polarizabilities. Energy of these molecules and their dipole moments also varied with the strength of the field applied. Results of computations imply that saccharides present in the living organisms may participate in the response of the living organisms to the external electric field affecting metabolism of the molecules in the body fluids by fitting molecules to the enzymes. Structural changes of saccharide components of the membranes can influence the membrane permeability.
文摘Theoretical investigation of the lowest electronic states of ScS molecule, in the representation 2s+1Λ(+/-), has been performed via CASSCF and MRCI (single and double excitations without Davidson correction) calculations. The calculated potential energy curves (PECs), permanent dipole moment curves (PDMCs), and spectroscopic constants are reported for the 10 lowest electronic states. The eigenvalues Ev, the rotational constants Bv, and the centrifugal distortion constants Dv have been calculated for various vibrational levels. The comparison of the present results with the available experimental data in literature shows an overall good agreement. To the best of our knowledge, 6 electronic states of the ScS molecule, between 11600 cm-1 and 15000 cm-1 are not yet observed experimentally and are investigated in the present work for the first time.
文摘We had previously obtained analytical formulae for the dipole moments and angular momenta of rotating spherical bodies. The resulting formulae were applied to the Sun, the star 78 Virginis and the Earth. The agreement of the theoretical formulae with the actual real situations is indeed remarkable. In this note we apply the same formulae to the electron and the proton, using the classical values of the radii, so no quantum mechanical treatment is considered.
文摘The potential energy curves (PECs) of the16 lowest electronic states in the representation <sup>2s+1</sup>Λ<sup> (+/-)</sup> of the molecule ScTe have been investigated via ab initio CASSCF and MRCI (single and double excitations with Davidson correction) calculations. The permanent dipole moment curves (PDMCs) and the spectroscopic constants such as vibrational harmonic frequency ω<sub>e</sub>, the internuclear distance at equilibrium R<sub>e</sub>, the rotational constant B<sub>e</sub>, and the electronic transition energy T<sub>e</sub> with respect to the ground state have been calculated for the different bound investigated electronic states. The comparison of the present results with the rare available theoretical data in literature shows an overall good agreement. To the best of our knowledge, 15 electronic states of the ScTe molecule are not yet investigated either experimentally or theoretically, they are investigated in the present work for the first time.
文摘The Complete Active Space Self Consistent Field (CASSCF) with Multi Reference Configuration Interaction (single and double excitation with Davidson correction) MRCI + Q method has been used to investigate the potential energy curves of the 17 low-lying triplet electronic states of the molecule BP. The harmonic vibrational frequency ωe, the inter-nuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment have been also calculated. A literature review shows a strong correlation between our investigated data and those previously published either theoretically or experimentally. This work introduces, for the first time, a study of 14 new electronic states. Our spectroscopic data can be a conducive to further work on BP molecule in both experimental and theoretical research.
