Based on the Kubo formula for an electron tunneling junction, we revisit the nonequilibrium transport properties through a quantum dot. Since the Fermi level of the quantum dot is set by the conduction electrons of th...Based on the Kubo formula for an electron tunneling junction, we revisit the nonequilibrium transport properties through a quantum dot. Since the Fermi level of the quantum dot is set by the conduction electrons of the leads, we calculate the electron current from the left side by assuming the quantum dot coupled to the right lead as another side of the tunneling junction, and the other way round is used to calculate the current from the right side. By symmetrizing these two currents, an effective local density states on the dot can be obtained, and is discussed at high and low temperatures, respectively.展开更多
By applying nonequilibrium Green’s functions (NEGF) in combination with the density functional theory (DFT), we investigate the electronic transport properties of gated phenalenyl molecular devices with two different...By applying nonequilibrium Green’s functions (NEGF) in combination with the density functional theory (DFT), we investigate the electronic transport properties of gated phenalenyl molecular devices with two different contact geometries. The calculated results show that electronic transport properties of the two different devices can be modulated by external transverse gates. When the molecule contacts the Au electrodes through two second-nearest sites, the current-voltage (<em>I</em>-<em>V</em>) characteristic curves are symmetric and suppressed by the gate electrodes. However, a rectifying behavior will occur when the electrodes connect the molecule on both sides, one second-nearest site and one third-nearest site, respectively. Mechanisms for such phenomena are proposed and these findings suggest a new opportunity for developing molecular devices.展开更多
Two-dimensional（2D） numerical simulations of thermochemical nonequilibrium inductively coupled plasma（ICP） flows inside a 10-kW inductively coupled plasma wind tunnel（ICPWT） were carried out with nitrogen as the...Two-dimensional（2D） numerical simulations of thermochemical nonequilibrium inductively coupled plasma（ICP） flows inside a 10-kW inductively coupled plasma wind tunnel（ICPWT） were carried out with nitrogen as the working gas.Compressible axisymmetric NavierStokes（N-S） equations coupled with magnetic vector potential equations were solved.A fourtemperature model including an improved electron-vibration relaxation time was used to model the internal energy exchange between electron and heavy particles.The third-order accuracy electron transport properties（3rd AETP） were applied to the simulations.A hybrid chemical kinetic model was adopted to model the chemical nonequilibrium process.The flow characteristics such as thermal nonequilibrium,inductive discharge,effects of Lorentz force were made clear through the present study.It was clarified that the thermal nonequilibrium model played an important role in properly predicting the temperature field.The prediction accuracy can be improved by applying the 3rd AETP to the simulation for this ICPWT.展开更多
Using the nonequilibrium Keldysh Green＇s function technique, the Fano effect of a parallel-coupled triple Rashba quantum dot system is investigated. The conductance as a function of electron energy is numerically cal...Using the nonequilibrium Keldysh Green＇s function technique, the Fano effect of a parallel-coupled triple Rashba quantum dot system is investigated. The conductance as a function of electron energy is numerically calculated. Compared with the case of a parallel-coupled double quantum dot system, two additional Fano resonance peaks occur in the conductance spectrum. By adjusting the structural parameters, the two Fano resonance peaks may change into the resoaance peaks. In addition, the influence of Rashba spin-orbit interaction on the conductance is studied.展开更多
Using the nonequilibrium Green＇s function technique,electron transport through a laterally coupled vertical triple quantum dot is investigated.The conductance as a function of electron energy is numerically calculate...Using the nonequilibrium Green＇s function technique,electron transport through a laterally coupled vertical triple quantum dot is investigated.The conductance as a function of electron energy is numerically calculated.The evolution of the conductance strongly depends on the configuration of dot levels and interdot coupling strengths.展开更多
The effect of terminal groups on the electron transport through metal-molecule-metal system has been investigated using nonequilibrium Green's function (NEGF) formalism combined with extended Huckel theory (EHT). ...The effect of terminal groups on the electron transport through metal-molecule-metal system has been investigated using nonequilibrium Green's function (NEGF) formalism combined with extended Huckel theory (EHT). Au-molecule-Au junctions are constructed with borazine and BCN unit structure as core molecule and sulphur (S), oxygen (O), selenium (Se) and cyano-group (CN) as terminal groups. The electron transport characteristics of the borazine and BCN molecular systems are analyzed through the transmission spectra and the current-voltage curve. The results demonstrate that the terminal groups modifying the transport behaviors of these systems in a controlled way. Our result shows that, selenium is the best linker to couple borazine to Au electrode and oxygen is the best one to couple BCN to Au electrode. Furthermore, the results of borazine systems are compared with that of BCN molecular systems and are discussed. Simulation results show that the conductance through BCN molecular systems is four times larger than the borazine molecular systems. Negative differential resistance behavior is observed with borazine-CN system and the saturation feature appears in BCN systems.展开更多
By applying nonequilibrium Green's function formalism combined with first-principles density functional theory, we investigate the electronic transport properties of the dihydroazulene optical molecular switch. Th...By applying nonequilibrium Green's function formalism combined with first-principles density functional theory, we investigate the electronic transport properties of the dihydroazulene optical molecular switch. Three kinds of adsorption sites including the hollow, bridge and top sites are studied. The two forms of this molecule, namely the open form and the closed form, can reversibly switch from each other upon photoexcitation. Their transmission spectra are remarkably distinctive. Theoretical results show that the current of the closed form is always significantly larger than that of the open form for all three adsorption sites, which promises this system as possibly one of the good candidates for optical switches due to its unique advantage, and which may have some potential applications in the future molecular circuit.展开更多
基金国家自然科学基金，the Special Fund for State Key Basic Research Projects of China under
文摘Based on the Kubo formula for an electron tunneling junction, we revisit the nonequilibrium transport properties through a quantum dot. Since the Fermi level of the quantum dot is set by the conduction electrons of the leads, we calculate the electron current from the left side by assuming the quantum dot coupled to the right lead as another side of the tunneling junction, and the other way round is used to calculate the current from the right side. By symmetrizing these two currents, an effective local density states on the dot can be obtained, and is discussed at high and low temperatures, respectively.
文摘By applying nonequilibrium Green’s functions (NEGF) in combination with the density functional theory (DFT), we investigate the electronic transport properties of gated phenalenyl molecular devices with two different contact geometries. The calculated results show that electronic transport properties of the two different devices can be modulated by external transverse gates. When the molecule contacts the Au electrodes through two second-nearest sites, the current-voltage (<em>I</em>-<em>V</em>) characteristic curves are symmetric and suppressed by the gate electrodes. However, a rectifying behavior will occur when the electrodes connect the molecule on both sides, one second-nearest site and one third-nearest site, respectively. Mechanisms for such phenomena are proposed and these findings suggest a new opportunity for developing molecular devices.
基金supported by Grant-in-Aid for Scientific Research(No.23560954)sponsored by the Japan Society for the Promotion of Science
文摘Two-dimensional（2D） numerical simulations of thermochemical nonequilibrium inductively coupled plasma（ICP） flows inside a 10-kW inductively coupled plasma wind tunnel（ICPWT） were carried out with nitrogen as the working gas.Compressible axisymmetric NavierStokes（N-S） equations coupled with magnetic vector potential equations were solved.A fourtemperature model including an improved electron-vibration relaxation time was used to model the internal energy exchange between electron and heavy particles.The third-order accuracy electron transport properties（3rd AETP） were applied to the simulations.A hybrid chemical kinetic model was adopted to model the chemical nonequilibrium process.The flow characteristics such as thermal nonequilibrium,inductive discharge,effects of Lorentz force were made clear through the present study.It was clarified that the thermal nonequilibrium model played an important role in properly predicting the temperature field.The prediction accuracy can be improved by applying the 3rd AETP to the simulation for this ICPWT.
基金Supported by National Natural Science Foundation of China under Grant No. 10674092Shanghai Leading Academic Disciplines Project under Grant No. S30105
基金supported by the Youth Foundation of Heilongjiang Province,China(Grant No.QC2009C41)the Heilongjiang Provincial Natural Science Foundation,China(Grant No.F200939)
文摘Using the nonequilibrium Keldysh Green＇s function technique, the Fano effect of a parallel-coupled triple Rashba quantum dot system is investigated. The conductance as a function of electron energy is numerically calculated. Compared with the case of a parallel-coupled double quantum dot system, two additional Fano resonance peaks occur in the conductance spectrum. By adjusting the structural parameters, the two Fano resonance peaks may change into the resoaance peaks. In addition, the influence of Rashba spin-orbit interaction on the conductance is studied.
基金Project supported by the Youth Foundation of Heilongjiang Province,China (Grant No. QC2009C41)the Heilongjiang Provincial Natural Science Foundation,China (Grant No. F200939)
文摘Using the nonequilibrium Green＇s function technique,electron transport through a laterally coupled vertical triple quantum dot is investigated.The conductance as a function of electron energy is numerically calculated.The evolution of the conductance strongly depends on the configuration of dot levels and interdot coupling strengths.
基金Supported by DST-FIST Project.financial support from DST-FIST, Government of India
文摘The effect of terminal groups on the electron transport through metal-molecule-metal system has been investigated using nonequilibrium Green's function (NEGF) formalism combined with extended Huckel theory (EHT). Au-molecule-Au junctions are constructed with borazine and BCN unit structure as core molecule and sulphur (S), oxygen (O), selenium (Se) and cyano-group (CN) as terminal groups. The electron transport characteristics of the borazine and BCN molecular systems are analyzed through the transmission spectra and the current-voltage curve. The results demonstrate that the terminal groups modifying the transport behaviors of these systems in a controlled way. Our result shows that, selenium is the best linker to couple borazine to Au electrode and oxygen is the best one to couple BCN to Au electrode. Furthermore, the results of borazine systems are compared with that of BCN molecular systems and are discussed. Simulation results show that the conductance through BCN molecular systems is four times larger than the borazine molecular systems. Negative differential resistance behavior is observed with borazine-CN system and the saturation feature appears in BCN systems.
基金supported by the National Natural Science Foundation of China (Grant No. 11004156)the National Basic Research Program of China (Grant No. 2009CB929204)+1 种基金the Education Department Foundation of Shaanxi Province, China (Grant No. 09JK461)the Fundament Research of Xi’an Polytechnic University (Grant No. 09XG09)
文摘By applying nonequilibrium Green's function formalism combined with first-principles density functional theory, we investigate the electronic transport properties of the dihydroazulene optical molecular switch. Three kinds of adsorption sites including the hollow, bridge and top sites are studied. The two forms of this molecule, namely the open form and the closed form, can reversibly switch from each other upon photoexcitation. Their transmission spectra are remarkably distinctive. Theoretical results show that the current of the closed form is always significantly larger than that of the open form for all three adsorption sites, which promises this system as possibly one of the good candidates for optical switches due to its unique advantage, and which may have some potential applications in the future molecular circuit.
