We have investigated the electron transport properties of a N24B24 molecule coupled to two metallic contacts with a combination of GW approximation and the non-equilibrium Green＇s- function technique. The calculation...We have investigated the electron transport properties of a N24B24 molecule coupled to two metallic contacts with a combination of GW approximation and the non-equilibrium Green＇s- function technique. The calculations indicate that the four and three resonant tunneling peaks are seen for the density of states （DOS） curves in the cases of single and multiple atomic contacts, respectively. The off state and negative differential resistance （NDR） effect are observed in the I-V characteristics of the N24B24 molecule. The NDR behavior is also observed in voltages of about 354.5, 354, 354.6, and 354.3 V for one, four, six, and eight atomic contacts. Also, the I-V characteristics of N24B24 are in off state at low voltages that is independent of the contact types. The current contact types and indicate that N24B24 molecule curves against the gate voltage depend on behaves as a semiconductor.展开更多
The electronic transport properties of oligoacenes sandwiched between two Au（111） surfaces with serial and parrallel configurations were investigeted by using a fully self-consistent nonequilibrium Green＇s function...The electronic transport properties of oligoacenes sandwiched between two Au（111） surfaces with serial and parrallel configurations were investigeted by using a fully self-consistent nonequilibrium Green＇s function method combined with density functional calculations. This theoretical results show that the conductivity of oligoacenes with both sandwiched configurations at low bias voltage is mainly determined by the tail of the transmission peak from the perturbed highest occupied molecular orbital. When the molecular length increases, the zero-bias voltage conductance G（0） of oligoacenes with serial configuration neither follows Magoga＇s exponential law nor displays the even-odd oscillation effect, while the G（O） of the oligoacenes sandwiched with parallel configuration monotonically increases. The reduction of energy gaps, the alignment of the Fermi level, and the spatial distribution of the perturbed molecular orbitals are used to self-consistently explore the transport mechanism through oligoacenes.展开更多
We study the electron transport through a special quantum-dot(QD)structure composed of three QDs and two Majorana bound states(MBSs)using the nonequilibrium Green’s function technique.This QD-MBS ring structure inclu...We study the electron transport through a special quantum-dot(QD)structure composed of three QDs and two Majorana bound states(MBSs)using the nonequilibrium Green’s function technique.This QD-MBS ring structure includes two channels with the two coupled MBSs being Channel 1 and one QD being Channel 2,and three types of transport processes such as the electron transmission(ET),the Andreev reflection(AR),and the crossed Andreev reflection(CAR).By comparing the ET,AR,and CAR processes through Channels 1 and 2,we make a systematic study on the transport properties of the QD-MBS ring.It is shown that there appear two kinds of characteristic transport patterns for Channels 1 and 2,as well as the interplay between the two patterns.Of particular interest is that there exists an AR-assisted ET process in Channel 2,which is different from that in Channel 1.Thus a clear"X"pattern due to the ET and AR processes appears in the ET,AR,and CAR transmission coefficients.Moreover,we study how Channel 2 affects the three transport processes when Channel 1 is tuned in the ET and CAR regimes.It is shown that the transport properties of the ET,AR and CAR processes can be adjusted by tuning the energy level of the QD embedded in Channel 2.We believe this research should be a helpful reference for understanding the transport properties in the QD-MBS coupled systems.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
文摘We have investigated the electron transport properties of a N24B24 molecule coupled to two metallic contacts with a combination of GW approximation and the non-equilibrium Green＇s- function technique. The calculations indicate that the four and three resonant tunneling peaks are seen for the density of states （DOS） curves in the cases of single and multiple atomic contacts, respectively. The off state and negative differential resistance （NDR） effect are observed in the I-V characteristics of the N24B24 molecule. The NDR behavior is also observed in voltages of about 354.5, 354, 354.6, and 354.3 V for one, four, six, and eight atomic contacts. Also, the I-V characteristics of N24B24 are in off state at low voltages that is independent of the contact types. The current contact types and indicate that N24B24 molecule curves against the gate voltage depend on behaves as a semiconductor.
基金ACKNOWLEDGMENTS We thank Professor Wan-zhen Liang for helpful discussion. This work was completed in her group. This work was supported by the National Natural Science Foundation of China （No.20773112 and No.10674121）, the National Key Basic Research Program （No.2006CB922000）, the Science and Technological Fund of Anhui Province for Outstanding Youth （No.08040106833）, the USTC-HP HPC project, and the SCCAS and Shanghai Supercomputer Center.
文摘The electronic transport properties of oligoacenes sandwiched between two Au（111） surfaces with serial and parrallel configurations were investigeted by using a fully self-consistent nonequilibrium Green＇s function method combined with density functional calculations. This theoretical results show that the conductivity of oligoacenes with both sandwiched configurations at low bias voltage is mainly determined by the tail of the transmission peak from the perturbed highest occupied molecular orbital. When the molecular length increases, the zero-bias voltage conductance G（0） of oligoacenes with serial configuration neither follows Magoga＇s exponential law nor displays the even-odd oscillation effect, while the G（O） of the oligoacenes sandwiched with parallel configuration monotonically increases. The reduction of energy gaps, the alignment of the Fermi level, and the spatial distribution of the perturbed molecular orbitals are used to self-consistently explore the transport mechanism through oligoacenes.
基金Supported by National Natural Science Foundation of China under Grant No.11274040the Program for New Century Excellent Talents in University under Grant No.NCET-08-0044
文摘We study the electron transport through a special quantum-dot(QD)structure composed of three QDs and two Majorana bound states(MBSs)using the nonequilibrium Green’s function technique.This QD-MBS ring structure includes two channels with the two coupled MBSs being Channel 1 and one QD being Channel 2,and three types of transport processes such as the electron transmission(ET),the Andreev reflection(AR),and the crossed Andreev reflection(CAR).By comparing the ET,AR,and CAR processes through Channels 1 and 2,we make a systematic study on the transport properties of the QD-MBS ring.It is shown that there appear two kinds of characteristic transport patterns for Channels 1 and 2,as well as the interplay between the two patterns.Of particular interest is that there exists an AR-assisted ET process in Channel 2,which is different from that in Channel 1.Thus a clear"X"pattern due to the ET and AR processes appears in the ET,AR,and CAR transmission coefficients.Moreover,we study how Channel 2 affects the three transport processes when Channel 1 is tuned in the ET and CAR regimes.It is shown that the transport properties of the ET,AR and CAR processes can be adjusted by tuning the energy level of the QD embedded in Channel 2.We believe this research should be a helpful reference for understanding the transport properties in the QD-MBS coupled systems.
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.
