Because most piezoelectric devices have interfaces with fluid in engineering, it is valuable to study the coupled field between fluid and piezoelectric media. As the fundamental problem, the 3D Green＇s functions for ...Because most piezoelectric devices have interfaces with fluid in engineering, it is valuable to study the coupled field between fluid and piezoelectric media. As the fundamental problem, the 3D Green＇s functions for point forces and point charge loaded in the fluid and piezoelectric bimaterials are studied in this paper. Based on the 3D general solutions expressed by harmonic functions, we constructed the suitable harmonic functions with undetermined constants at first. Then, the couple field in the fluid and piezoelectric bimaterials can be derived by substitution of harmonic functions into general solutions. These constants can be obtained by virtue of the compatibility, boundary, and equilibrium conditions. At last, the characteristics of the electromechanical coupled fields are shown by numerical results.展开更多
Designing tunable molecular devices with different charge carriers in single-molecule junctions is crucial to the nextgeneration electronic technology.Recently,it has been demonstrated that the type of charge carriers...Designing tunable molecular devices with different charge carriers in single-molecule junctions is crucial to the nextgeneration electronic technology.Recently,it has been demonstrated that the type of charge carriers depends on and can be tuned by controlling the molecular length and the number of interfacial covalent bonds.In this study,we show that the type of charge carriers can also be tuned by controlling the material and shape of electrodes.N-heterocyclic carbenes(NHCs)have attracted attention because of their ability to form strong,substitutional inert bonds in a variety of metals.Also,NHCs are more stable than the widely used thiol group.Therefore,we use electrodes to tune the type of charge carriers in a series of NHCs with different side groups.The ab initio calculations based on non-equilibrium Green’s formalism combined with density functional theory show that the dominant charge carrier switches from electrons to holes when gold electrodes are changed into platinum ones.The nature of the charge carriers can be identified by variations in the transport spectra at the Fermi level(EF),which are caused by the side groups.The projections of transport spectra onto the central molecules further validate our inferences.In addition,the transmission coefficient at EF is found to be dependent on the atomic interface structure.In particular,for the NHC without methyl or ethyl side groups,connecting a protruding atom on the electrode surface significantly enhances the transportability of both electrode materials.Overall,this study presents an effective approach to modifying transport properties,which has potential applications in designing functional molecular devices based on NHCs.展开更多
基金financial support from the National Natural Science Foundation of China(11572119)
文摘Because most piezoelectric devices have interfaces with fluid in engineering, it is valuable to study the coupled field between fluid and piezoelectric media. As the fundamental problem, the 3D Green＇s functions for point forces and point charge loaded in the fluid and piezoelectric bimaterials are studied in this paper. Based on the 3D general solutions expressed by harmonic functions, we constructed the suitable harmonic functions with undetermined constants at first. Then, the couple field in the fluid and piezoelectric bimaterials can be derived by substitution of harmonic functions into general solutions. These constants can be obtained by virtue of the compatibility, boundary, and equilibrium conditions. At last, the characteristics of the electromechanical coupled fields are shown by numerical results.
基金Project supported by the National Natural Science Foundation of China(Grants Nos.11874242 and 21933002)the Shandong Provincial Natural Science Foundation,China(Grant No.ZR2019PA022).
文摘Designing tunable molecular devices with different charge carriers in single-molecule junctions is crucial to the nextgeneration electronic technology.Recently,it has been demonstrated that the type of charge carriers depends on and can be tuned by controlling the molecular length and the number of interfacial covalent bonds.In this study,we show that the type of charge carriers can also be tuned by controlling the material and shape of electrodes.N-heterocyclic carbenes(NHCs)have attracted attention because of their ability to form strong,substitutional inert bonds in a variety of metals.Also,NHCs are more stable than the widely used thiol group.Therefore,we use electrodes to tune the type of charge carriers in a series of NHCs with different side groups.The ab initio calculations based on non-equilibrium Green’s formalism combined with density functional theory show that the dominant charge carrier switches from electrons to holes when gold electrodes are changed into platinum ones.The nature of the charge carriers can be identified by variations in the transport spectra at the Fermi level(EF),which are caused by the side groups.The projections of transport spectra onto the central molecules further validate our inferences.In addition,the transmission coefficient at EF is found to be dependent on the atomic interface structure.In particular,for the NHC without methyl or ethyl side groups,connecting a protruding atom on the electrode surface significantly enhances the transportability of both electrode materials.Overall,this study presents an effective approach to modifying transport properties,which has potential applications in designing functional molecular devices based on NHCs.
