A first-principles computational method based on the hybrid density functional theory is developed to simulate the electronic transport properties of oligomeric phenylene ethynylene molecular junctions with H2O molecu...A first-principles computational method based on the hybrid density functional theory is developed to simulate the electronic transport properties of oligomeric phenylene ethynylene molecular junctions with H2O molecules accumulated in the vicinity as recently reported by Na et al. [Nanotechnology 18 424001 (2007)]. The numerical results show that the hydrogen bonds between the oxygen atoms of the oligomeric phenylene ethynylene molecule and H2O molecules result in the localisation of the molecular orbitals and lead to the lower transition peaks. The H2O molecular chains accumulated in the vicinity of the molecular junction can not only change the electronic structure of the molecular junctions, but also open additional electronic transport pathways. The obvious influence of H2O molecules on the electronic structure of the molecular junction and its electronic transport properties is thus demonstrated.展开更多
Based on the nonequilibrium Green function method and density functional theory calculations, we theoretically investigate the effect of chirality on the electronic transport properties of thioxanthene-based molecular...Based on the nonequilibrium Green function method and density functional theory calculations, we theoretically investigate the effect of chirality on the electronic transport properties of thioxanthene-based molecular switch. The molecule comprises the switch which can exhibit different chiralities, that is, cis-form and trans-form by ultraviolet or visible irradiation. The results clearly reveal that the switching behaviors can be realized when the molecule converts between cis-form and trans-form. ~urthermore, the on-off ratio can be modulated by the chirality of the carbon nanotube electrodes. The maximum on-off ratio can reach 109 at 0.4 V for the armchair junction, suggesting potential applications of this type of junctions in future design of functional molecular devices.展开更多
We investigate the electronic transport properties of dipyrimidinyl-diphenyl sandwiched between two armchair graphene nanoribbon electrodes using the nonequilibrium Green function formalism combined with a first-princ...We investigate the electronic transport properties of dipyrimidinyl-diphenyl sandwiched between two armchair graphene nanoribbon electrodes using the nonequilibrium Green function formalism combined with a first-principles method based on density functional theory. Among the three models M1–M3, M1 is not doped with a heteroatom. In the left parts of M2 and M3, nitrogen atoms are doped at two edges of the nanoribbon. In the right parts, nitrogen atoms are doped at one center and at the edges of M2 and M3, respectively. Comparisons of M1, M2 and M3 show obvious rectifying characteristics, and the maximum rectification ratios are up to 42.9 in M2. The results show that the rectifying behavior is strongly dependent on the doping position of electrodes. A higher rectification ratio can be found in the dipyrimidinyl-diphenyl molecular device with asymmetric doping of left and right electrodes, which suggests that this system has a broader application in future logic and memory devices.展开更多
Very recently,experimental evidence showed that the hydrogen is retained in dithiol-terminated single-molecule junction under the widely adopted preparation conditions,which is in contrast to the accepted view[Nat.Che...Very recently,experimental evidence showed that the hydrogen is retained in dithiol-terminated single-molecule junction under the widely adopted preparation conditions,which is in contrast to the accepted view[Nat.Chem.11351(2019)].However,the hydrogen is generally assumed to be lost in the previous physical models of single-molecule junctions.Whether the retention of the hydrogen at the gold-sulfur interface exerts a significant effect on the theoretical prediction of spin transport properties is an open question.Therefore,here in this paper we carry out a comparative study of spin transport in M-tetraphenylporphyrin-based(M=V,Cr,Mn,Fe,and Co;M-TPP)single-molecule junction through Au-SR and Au-S(H)R bondings.The results show that the hydrogen at the gold-sulfur interface may dramatically affect the spin-filtering efficiency of M-TPP-based single-molecule junction,depending on the type of transition metal ions embedded into porphyrin ring.Moreover,we find that for the Co-TPP-based molecular junction,the hydrogen at the gold-sulfur interface has no obvious effect on transmission at the Fermi level,but it has a significant effect on the spin-dependent transmission dip induced by the quantum interference on the occupied side.Thus the fate of hydrogen should be concerned in the physical model according to the actual preparation condition,which is important for our fundamental understanding of spin transport in the single-molecule junctions.Our work also provides guidance in how to experimentally identify the nature of gold-sulfur interface in the single-molecule junction with spin-polarized transport.展开更多
We focus on two new 21) materials, i.e., monolayer and bilayer silicon phosphides (Sil P1). Based on the elastic- scattering Green's function, the electronic-transport properties of two-dimensional monolayer and b...We focus on two new 21) materials, i.e., monolayer and bilayer silicon phosphides (Sil P1). Based on the elastic- scattering Green's function, the electronic-transport properties of two-dimensional monolayer and bilayer Au- Si1P1-Au molecular junctions are studied. It is found that their bandgaps are narrow (0.16eV for a monolayer molecular junction and 0.26 e V for a bilayer molecular junction). Moreover, the calculated current-voltage char- acteristics indicate that the monolayer molecular junction provides constant output current (20 hA) over a wide voltage range, and the bilayer molecular junction provides higher current (42 hA).展开更多
By using nonequilibrium Green's function method and first-principles calculations, the electronic transport properties of doped C60 molecular devices were investigated. It is revealed that the C60 molecular device...By using nonequilibrium Green's function method and first-principles calculations, the electronic transport properties of doped C60 molecular devices were investigated. It is revealed that the C60 molecular devices show the metal behavior due to the interaction between the C60 molecule and the metal electrode. The current-voltage curve displays a linear behavior at low bias, and the currents have the relation of M1>M3>M4>M2 when the bias voltage is lower than 0.6 V. Electronic transport properties are affected greatly by the doped atoms. Negative differential resistance is found in a certain bias range for C60 and C58BN molecular devices, but cannot be observed in C59B and C59N molecular devices. These unconventional effects can be used to design novel nanoelectronic devices.展开更多
We investigate the electronic-transport properties of two-dimensional monolayer films from Au-P-Au molecular junction to Au-Si-Au molecular junction using elastic scattering Green's function theory. In the process of...We investigate the electronic-transport properties of two-dimensional monolayer films from Au-P-Au molecular junction to Au-Si-Au molecular junction using elastic scattering Green's function theory. In the process of replacing the P atoms with Si atoms every other line from the middle of monolayer blue phosphorus molecular structure, the substitution of Si atoms changes the properties of Au-P-Au molecular junction significantly. Interestingly, the current value has a symmetric change as a parabolic curve with the peak appearing in Au-Si_1P_1-Au molecular junction, which provides the most stable current of 15.00 nA in a wide voltage range of 0.70-2.70 V.Moreover, the current-voltage characteristics of the structures indicate that the steps tend to disappear revealing the property similar to metal when the Si atoms dominate the molecular junction.展开更多
The transport properties of a conjugated dipyrimidinyl-diphenyl diblock oligomer sandwiched between two gold electrodes, as recently reported by [Diez-Perez et al. Nature Chem. 1 635 (2009)], are theoretically inves...The transport properties of a conjugated dipyrimidinyl-diphenyl diblock oligomer sandwiched between two gold electrodes, as recently reported by [Diez-Perez et al. Nature Chem. 1 635 (2009)], are theoretically investigated using the fully self-consistent nonequilibrium Green's function method combined with density functional theory. Two kinds of symmetrical anchoring geometries are considered. Calculated current-voltage curves show that the contact structure has a strong effect on the rectification behaviour of the molecular diode. For the equilateral triangle configuration, pronounced rectification behaviour comparable to the experimental measurement is revealed, and the theoretical analysis indicates that the observed rectification characteristic results from the asymmetric shift of the perturbed molecular energy levels under bias voltage. While for the tetrahedron configuration, both rectification and negative differential conductivity behaviours are observed. The calculated results further prove the close dependence of the transporting characteristics of molecular junctions on contact configuration.展开更多
Porphine has a great potential application in molecular electronic devices.In this work,based on the density functional theory(DFT)and combining with nonequilibrium Green's function(NEGF),we study the transport pr...Porphine has a great potential application in molecular electronic devices.In this work,based on the density functional theory(DFT)and combining with nonequilibrium Green's function(NEGF),we study the transport properties of the molecular devices constructed by the covalent homocoupling of porphine molecules conjunction with zigzag graphene nanoribbons electrodes.We find that different couple phases bring remarkable differences in the transport properties.Different coupling phases have different application prospects.We analyze and discuss the differences in transport properties through the molecular energy spectrum,electrostatic difference potential,local density of states(LDOS),and transmission pathway.The results are of great significance for the design of porphine molecular devices in the future.展开更多
By using the first-principle calculations and nonequilibrium Green functions method, the electronic transport properties of molecular devices constructed by C82, C80BN and C80N2 were studied. The results show that the...By using the first-principle calculations and nonequilibrium Green functions method, the electronic transport properties of molecular devices constructed by C82, C80BN and C80N2 were studied. The results show that the electronic transport properties of molecular devices are affected by doped atoms. Negative differential resistance (NDR) behavior can be observed in certain bias regions for C82 and C80BN molecular devices but cannot be observed for C80N2 molecular device. A mechanism for the negative differential resistance behavior was suggested.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant Nos.10804064 and 10674084)
文摘A first-principles computational method based on the hybrid density functional theory is developed to simulate the electronic transport properties of oligomeric phenylene ethynylene molecular junctions with H2O molecules accumulated in the vicinity as recently reported by Na et al. [Nanotechnology 18 424001 (2007)]. The numerical results show that the hydrogen bonds between the oxygen atoms of the oligomeric phenylene ethynylene molecule and H2O molecules result in the localisation of the molecular orbitals and lead to the lower transition peaks. The H2O molecular chains accumulated in the vicinity of the molecular junction can not only change the electronic structure of the molecular junctions, but also open additional electronic transport pathways. The obvious influence of H2O molecules on the electronic structure of the molecular junction and its electronic transport properties is thus demonstrated.
基金Supported by the National Natural Science Foundation of China under Grant No 11004156the Natural Science Foundation of Shaanxi Province under Grant No 2014JM1025+2 种基金the Science and Technology Star Project of Shaanxi Province under Grant No2016KJXX-38the Special Foundation of Key Academic Subjects Development of Shaanxi Province under Grant No 2008-169the Xi'an Polytechnic University Young Scholar Supporting Plan under Grant No 2013-06
文摘Based on the nonequilibrium Green function method and density functional theory calculations, we theoretically investigate the effect of chirality on the electronic transport properties of thioxanthene-based molecular switch. The molecule comprises the switch which can exhibit different chiralities, that is, cis-form and trans-form by ultraviolet or visible irradiation. The results clearly reveal that the switching behaviors can be realized when the molecule converts between cis-form and trans-form. ~urthermore, the on-off ratio can be modulated by the chirality of the carbon nanotube electrodes. The maximum on-off ratio can reach 109 at 0.4 V for the armchair junction, suggesting potential applications of this type of junctions in future design of functional molecular devices.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11504283 and 21503153the Natural Science Foundation of Shaanxi Province under Grant No 2014JM1025the Science and Technology Star Project of Shaanxi Province under Grant No 2016KJXX-45
文摘We investigate the electronic transport properties of dipyrimidinyl-diphenyl sandwiched between two armchair graphene nanoribbon electrodes using the nonequilibrium Green function formalism combined with a first-principles method based on density functional theory. Among the three models M1–M3, M1 is not doped with a heteroatom. In the left parts of M2 and M3, nitrogen atoms are doped at two edges of the nanoribbon. In the right parts, nitrogen atoms are doped at one center and at the edges of M2 and M3, respectively. Comparisons of M1, M2 and M3 show obvious rectifying characteristics, and the maximum rectification ratios are up to 42.9 in M2. The results show that the rectifying behavior is strongly dependent on the doping position of electrodes. A higher rectification ratio can be found in the dipyrimidinyl-diphenyl molecular device with asymmetric doping of left and right electrodes, which suggests that this system has a broader application in future logic and memory devices.
基金the National Natural Science Foundation of China(Grant Nos.11674092,11804093,and 61764005)the Natural Science Foundation of Hunan Province,China(Grant No.2019JJ40006)+2 种基金the Scientific Research Fund of the Education Department of Hunan Province,China(Grant No.18B368)the Science and Technology Development Plan Project of Hengyang City,China(Grant No.2018KJ121)the Science and Technology Plan Project of Hunan Province,China(Grant No.2016TP1020).
文摘Very recently,experimental evidence showed that the hydrogen is retained in dithiol-terminated single-molecule junction under the widely adopted preparation conditions,which is in contrast to the accepted view[Nat.Chem.11351(2019)].However,the hydrogen is generally assumed to be lost in the previous physical models of single-molecule junctions.Whether the retention of the hydrogen at the gold-sulfur interface exerts a significant effect on the theoretical prediction of spin transport properties is an open question.Therefore,here in this paper we carry out a comparative study of spin transport in M-tetraphenylporphyrin-based(M=V,Cr,Mn,Fe,and Co;M-TPP)single-molecule junction through Au-SR and Au-S(H)R bondings.The results show that the hydrogen at the gold-sulfur interface may dramatically affect the spin-filtering efficiency of M-TPP-based single-molecule junction,depending on the type of transition metal ions embedded into porphyrin ring.Moreover,we find that for the Co-TPP-based molecular junction,the hydrogen at the gold-sulfur interface has no obvious effect on transmission at the Fermi level,but it has a significant effect on the spin-dependent transmission dip induced by the quantum interference on the occupied side.Thus the fate of hydrogen should be concerned in the physical model according to the actual preparation condition,which is important for our fundamental understanding of spin transport in the single-molecule junctions.Our work also provides guidance in how to experimentally identify the nature of gold-sulfur interface in the single-molecule junction with spin-polarized transport.
基金Supported by the National Natural Science Foundation of China under Grant No 11374033
文摘We focus on two new 21) materials, i.e., monolayer and bilayer silicon phosphides (Sil P1). Based on the elastic- scattering Green's function, the electronic-transport properties of two-dimensional monolayer and bilayer Au- Si1P1-Au molecular junctions are studied. It is found that their bandgaps are narrow (0.16eV for a monolayer molecular junction and 0.26 e V for a bilayer molecular junction). Moreover, the calculated current-voltage char- acteristics indicate that the monolayer molecular junction provides constant output current (20 hA) over a wide voltage range, and the bilayer molecular junction provides higher current (42 hA).
基金Project(07JJ3102) supported by the Natural Science Foundation of Hunan Province, ChinaProject(1343-74236000006) supported by the Graduate Foundation of Hunan Province, ChinaProject(11MY20) supported by the Mittal Entrepreneurship Program of China
文摘By using nonequilibrium Green's function method and first-principles calculations, the electronic transport properties of doped C60 molecular devices were investigated. It is revealed that the C60 molecular devices show the metal behavior due to the interaction between the C60 molecule and the metal electrode. The current-voltage curve displays a linear behavior at low bias, and the currents have the relation of M1>M3>M4>M2 when the bias voltage is lower than 0.6 V. Electronic transport properties are affected greatly by the doped atoms. Negative differential resistance is found in a certain bias range for C60 and C58BN molecular devices, but cannot be observed in C59B and C59N molecular devices. These unconventional effects can be used to design novel nanoelectronic devices.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11374033,11774030,51735001 and 61775016the Fundamental Research Funds for the Central Universities under Grant No 2017CX10007
文摘We investigate the electronic-transport properties of two-dimensional monolayer films from Au-P-Au molecular junction to Au-Si-Au molecular junction using elastic scattering Green's function theory. In the process of replacing the P atoms with Si atoms every other line from the middle of monolayer blue phosphorus molecular structure, the substitution of Si atoms changes the properties of Au-P-Au molecular junction significantly. Interestingly, the current value has a symmetric change as a parabolic curve with the peak appearing in Au-Si_1P_1-Au molecular junction, which provides the most stable current of 15.00 nA in a wide voltage range of 0.70-2.70 V.Moreover, the current-voltage characteristics of the structures indicate that the steps tend to disappear revealing the property similar to metal when the Si atoms dominate the molecular junction.
基金supported by the National Natural Science Foundation of China (Grant Nos. 10804064,10904084,and 10974121)the Middle-Aged and Young Scientists Research Awards Foundation of Shandong Province of China (Grant No. 2009BS01009)the Natural Science Foundation of Shandong Province of China (Grant No. ZR2010AZ002)
文摘The transport properties of a conjugated dipyrimidinyl-diphenyl diblock oligomer sandwiched between two gold electrodes, as recently reported by [Diez-Perez et al. Nature Chem. 1 635 (2009)], are theoretically investigated using the fully self-consistent nonequilibrium Green's function method combined with density functional theory. Two kinds of symmetrical anchoring geometries are considered. Calculated current-voltage curves show that the contact structure has a strong effect on the rectification behaviour of the molecular diode. For the equilateral triangle configuration, pronounced rectification behaviour comparable to the experimental measurement is revealed, and the theoretical analysis indicates that the observed rectification characteristic results from the asymmetric shift of the perturbed molecular energy levels under bias voltage. While for the tetrahedron configuration, both rectification and negative differential conductivity behaviours are observed. The calculated results further prove the close dependence of the transporting characteristics of molecular junctions on contact configuration.
基金Project supported by the National Natural Science Foundation of China(Grant No.11774085)Hunan Provincial Natural Science Foundation of China(Grant No.2019JJ50016)+1 种基金the General Project of Education Department in Hunan,China(Grant No.19C261)Science Foundation of Hengyang Normal University(Nos.18D26 and 18D27).
文摘Porphine has a great potential application in molecular electronic devices.In this work,based on the density functional theory(DFT)and combining with nonequilibrium Green's function(NEGF),we study the transport properties of the molecular devices constructed by the covalent homocoupling of porphine molecules conjunction with zigzag graphene nanoribbons electrodes.We find that different couple phases bring remarkable differences in the transport properties.Different coupling phases have different application prospects.We analyze and discuss the differences in transport properties through the molecular energy spectrum,electrostatic difference potential,local density of states(LDOS),and transmission pathway.The results are of great significance for the design of porphine molecular devices in the future.
基金Project(50721003)supported by the National Natural Science Foundation of ChinaProject(10C1171)supported by the Scientific Research Fund of Hunan Provincial Education Department,ChinaProject(11JJ3073)supported by the Natural Science Foundation of Hunan Province,China
文摘By using the first-principle calculations and nonequilibrium Green functions method, the electronic transport properties of molecular devices constructed by C82, C80BN and C80N2 were studied. The results show that the electronic transport properties of molecular devices are affected by doped atoms. Negative differential resistance (NDR) behavior can be observed in certain bias regions for C82 and C80BN molecular devices but cannot be observed for C80N2 molecular device. A mechanism for the negative differential resistance behavior was suggested.
基金ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China (No.10804064 and No.10974121). The author would like to thank professor Chuan-Kui Wang for his helpful discussions.