分子尺度开关与整流器件的机理研究
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摘要
本文采用密度泛函理论和非平衡格林函数相结合的第一性原理方法，较为系统地研究了分子尺度体系如石墨烯纳米带、硼氮纳米带、有机小分子、碳纳米管的电子结构和电子输运性质。我们重点探讨原子掺杂、化学修饰、吸附、机械扭转以及磁序列排布等方面对分子器件电子输运性质的影响，并在器件中观察到分子整流行为以及基于自旋过滤效应、磁致电阻效应和负微分电阻效应的分子开关行为。主要内容如下：
研究了氮掺杂的扶手椅型石墨烯纳米带器件的电子输运性质。在这个器件中，氮原子被用来替代其中一个电极的中心碳原子或者边缘碳原子。计算结果表明，器件的电子输运性质强烈地依赖于石墨烯纳米带的宽度和氮杂质的位置，我们在器件中观察到了明显的整流效应，并且发现整流效应可以通过石墨烯纳米带的宽度和氮杂质的位置来进行调控。进一步的研究发现，左右电极能带之间狭窄的匹配范围以及相应的分子轨道与电极杂质态之间弱的耦合是器件中出现明显整流现象的根本原因。
研究了边缘氢化的锯齿形石墨烯纳米带异质结的自旋输运性质。计算结果表明，完美的自旋过滤效应和整流比超过10~5的整流效应可以通过锯齿形石墨烯纳米带的边缘氢化来实现。此外，研究发现自旋过滤效应和整流效应可以通过异质结的宽度来进行调控。进一步的研究表明，这些效应的出现与锯齿形石墨烯纳米带的π和π子带所固有的输运选择规则有关。
研究了分子间相互作用对双层石墨烯纳米带器件电子输运行为的影响。研究结果表明，通过调节双层石墨烯纳米带之间的π π相互作用，我们可以观察到分子开关和分子整流现象。经分析，我们认为这些输运现象是由分子轨道与电极耦合强度的改变所导致的。
研究了氟化硼氮纳米带体系的电子结构以及相应的自旋输运性质。计算结果表明，氟原子在纳米带上的吸附位置或者氟原子浓度的改变能诱导体系发生半导体到半金属性质的跃变。此外，利用第一性原理量子输运计算方法，我们在氟化的硼氮纳米带器件中观察到了负微分电阻和类似于滑动变阻器的输运行为。这些结果表明氟化的硼氮纳米带器件能够被设计为多功能的分子自旋电子器件，这对进一步提升原子级电路的集成度有非常重要的意义。
研究了一种由锰卟啉、亚苯基和次乙炔基组成的自旋电子器件的输运性质。我们在这个器件中观察到了有趣的自旋过滤效应和磁致电阻效应。尤其值得注意的是，通过改变锰卟啉和苯环π输运通道之间的交叠程度，自旋过滤效率和磁致电阻率能被有效地增强。此外，基于负微分电阻的分子开关行为也被发现。进一步的分析表明，自旋向上和自旋向下电子态的分布差异导致了自旋过滤效应的发生，而器件中各部分电子态的不匹配是导致磁致电阻效应和负微分电阻效应出现的根本原因。
此外，我们研究了一个Fe-Porphyrin-Like碳纳米管自旋电子器件的自旋输运性质。结果表明，器件的磁致电阻率与其磁序列排布有关。在外部磁场的作用下，通过改变器件的磁序列分布，器件的磁致电阻率能从大约19%增长到大约1020%。我们认为磁序列分布是实现高性能自旋电子器件的一个关键因素。
By applying the density-functional theory and the nonequilibrium Green’sfunctions, we systematically study the electronic structures and electron trasnsportproperties of the molecular systems, inculuding graphene nanoribbons, boron nitridenanoribbons, organic single molecule and carbon nanotube. We mainly discuss theeffects of doping, chemical functionalization, adsorption, mechanical torsion andmagnetic ordering on the electron trasnsport properties of the molucualar devices. Themolecular rectifying behavior and switching behaviors based on spin-filtering effect,magnetoresistance effect and negative differential resistance effect are observed.
We investigate the electronic transport properties of nitrogen-doped armchairgraphene nanoribbons devices. For the electronic devices, an N dopant is consideredto substitute the center or edge carbon atom of one electrode. The results show thatthe electronic transport properties are strongly dependent on the width of the ribbonand the position of the N dopant. Obvious rectifying effect can be observed and can bemodulated by changing the width of the ribbon or the position of the N dopant.Further studies show that the corresponding narrow matching region between theenergy bands of both electrodes and very weak coupling between the correspondingmolecular orbital and the doping state of the electrode lead to obvious rectifyingeffect of the device.
We investigate the spin transport properties of edge hydrogenated zigzag edgedgraphene nanoribbon heterojunctions. Results show that a perfect spin-filtering effectand a rectifying behavior with a ratio larger than105can be realized bydihydrogenation, which can also be modulated by changing the widths of the twocomponent ribbons. Further analysis shows that these interesting effects are attributedto the intrinsic transmission selection rule of π and π subbands in zigzag edgedgraphene nanoribbon.
We investigate the effect of the weak intermolecular interaction on electronictransport properties in a bilayer graphene nanoribbon device. The results show thatswitching and rectifying phenomena can be observed by adjusting the π πinteraction between two graphene nanoribbon molecules. It is suggested that thechange of the coupling strength between molecular orbitals and electrodes isresponsible for these transport phenomena.
We investigate the electronic structures and transport properties of fluorinated zigzag-edged boron nitride nanoribbons. The results show that the transition betweenhalf-metal and semiconductor in zigzag-edged boron nitride nanoribbons can berealized by fluorination at different sites or by the change of the fluorination level.Moreover, the negative differential resistance and varistortype behaviors can also beobserved in such fluorinated zigzag-edged boron nitride nanoribbon devices. Theseresults indicate that these two systems can be designed as multifunctional molecular dspintronic evices, which is important to further improve the level of integration offuture atomic-scale circuits.
We investigate the transport properties of manganese porphyrin-based spintronicdevices constructed by two manganese porphyrin molecules connected withp-phenylene-ethynylene group. The interesting spin filtering and magnetoresistanceeffects can be observed in the device. Especially, after the overlap of π channelsbetween manganese porphyrin and phenyl ring parts are broken, the spin filteringeffciency and magnetoresistance ratio of the device can be effectively increased.Moreover, electrically induced switching behavior based on negative differentialresistance is also observed in our model. The distribution difference of electronicstates for spin-up and spin-down states leads to the spin-filtering effect in the device,while electronic states mismatching in the various parts of the device is responsiblefor magnetoresistance and negative differential resistance effects.
Moreover, We investigate the spin-dependent transport properties of aFe-porphyrin-like carbon nanotube spintronic device. The results show thatmagnetoresistance ratio is strongly dependent on the magnetic ordering of theFe-porphyrin-like carbon nanotube. Under the application of the external magneticfield, the magnetoresistance ratio of the device can be increased from about19%toabout1020%by tuning magnetic ordering of the Fe-porphyrin-like carbon. Ourresults confirm that magnetic ordering is a key factor for obtaining ahigh-performance spintronic device.
研究了氮掺杂的扶手椅型石墨烯纳米带器件的电子输运性质。在这个器件中，氮原子被用来替代其中一个电极的中心碳原子或者边缘碳原子。计算结果表明，器件的电子输运性质强烈地依赖于石墨烯纳米带的宽度和氮杂质的位置，我们在器件中观察到了明显的整流效应，并且发现整流效应可以通过石墨烯纳米带的宽度和氮杂质的位置来进行调控。进一步的研究发现，左右电极能带之间狭窄的匹配范围以及相应的分子轨道与电极杂质态之间弱的耦合是器件中出现明显整流现象的根本原因。
研究了边缘氢化的锯齿形石墨烯纳米带异质结的自旋输运性质。计算结果表明，完美的自旋过滤效应和整流比超过10~5的整流效应可以通过锯齿形石墨烯纳米带的边缘氢化来实现。此外，研究发现自旋过滤效应和整流效应可以通过异质结的宽度来进行调控。进一步的研究表明，这些效应的出现与锯齿形石墨烯纳米带的π和π子带所固有的输运选择规则有关。
研究了分子间相互作用对双层石墨烯纳米带器件电子输运行为的影响。研究结果表明，通过调节双层石墨烯纳米带之间的π π相互作用，我们可以观察到分子开关和分子整流现象。经分析，我们认为这些输运现象是由分子轨道与电极耦合强度的改变所导致的。
研究了氟化硼氮纳米带体系的电子结构以及相应的自旋输运性质。计算结果表明，氟原子在纳米带上的吸附位置或者氟原子浓度的改变能诱导体系发生半导体到半金属性质的跃变。此外，利用第一性原理量子输运计算方法，我们在氟化的硼氮纳米带器件中观察到了负微分电阻和类似于滑动变阻器的输运行为。这些结果表明氟化的硼氮纳米带器件能够被设计为多功能的分子自旋电子器件，这对进一步提升原子级电路的集成度有非常重要的意义。
研究了一种由锰卟啉、亚苯基和次乙炔基组成的自旋电子器件的输运性质。我们在这个器件中观察到了有趣的自旋过滤效应和磁致电阻效应。尤其值得注意的是，通过改变锰卟啉和苯环π输运通道之间的交叠程度，自旋过滤效率和磁致电阻率能被有效地增强。此外，基于负微分电阻的分子开关行为也被发现。进一步的分析表明，自旋向上和自旋向下电子态的分布差异导致了自旋过滤效应的发生，而器件中各部分电子态的不匹配是导致磁致电阻效应和负微分电阻效应出现的根本原因。
此外，我们研究了一个Fe-Porphyrin-Like碳纳米管自旋电子器件的自旋输运性质。结果表明，器件的磁致电阻率与其磁序列排布有关。在外部磁场的作用下，通过改变器件的磁序列分布，器件的磁致电阻率能从大约19%增长到大约1020%。我们认为磁序列分布是实现高性能自旋电子器件的一个关键因素。
By applying the density-functional theory and the nonequilibrium Green’sfunctions, we systematically study the electronic structures and electron trasnsportproperties of the molecular systems, inculuding graphene nanoribbons, boron nitridenanoribbons, organic single molecule and carbon nanotube. We mainly discuss theeffects of doping, chemical functionalization, adsorption, mechanical torsion andmagnetic ordering on the electron trasnsport properties of the molucualar devices. Themolecular rectifying behavior and switching behaviors based on spin-filtering effect,magnetoresistance effect and negative differential resistance effect are observed.
We investigate the electronic transport properties of nitrogen-doped armchairgraphene nanoribbons devices. For the electronic devices, an N dopant is consideredto substitute the center or edge carbon atom of one electrode. The results show thatthe electronic transport properties are strongly dependent on the width of the ribbonand the position of the N dopant. Obvious rectifying effect can be observed and can bemodulated by changing the width of the ribbon or the position of the N dopant.Further studies show that the corresponding narrow matching region between theenergy bands of both electrodes and very weak coupling between the correspondingmolecular orbital and the doping state of the electrode lead to obvious rectifyingeffect of the device.
We investigate the spin transport properties of edge hydrogenated zigzag edgedgraphene nanoribbon heterojunctions. Results show that a perfect spin-filtering effectand a rectifying behavior with a ratio larger than105can be realized bydihydrogenation, which can also be modulated by changing the widths of the twocomponent ribbons. Further analysis shows that these interesting effects are attributedto the intrinsic transmission selection rule of π and π subbands in zigzag edgedgraphene nanoribbon.
We investigate the effect of the weak intermolecular interaction on electronictransport properties in a bilayer graphene nanoribbon device. The results show thatswitching and rectifying phenomena can be observed by adjusting the π πinteraction between two graphene nanoribbon molecules. It is suggested that thechange of the coupling strength between molecular orbitals and electrodes isresponsible for these transport phenomena.
We investigate the electronic structures and transport properties of fluorinated zigzag-edged boron nitride nanoribbons. The results show that the transition betweenhalf-metal and semiconductor in zigzag-edged boron nitride nanoribbons can berealized by fluorination at different sites or by the change of the fluorination level.Moreover, the negative differential resistance and varistortype behaviors can also beobserved in such fluorinated zigzag-edged boron nitride nanoribbon devices. Theseresults indicate that these two systems can be designed as multifunctional molecular dspintronic evices, which is important to further improve the level of integration offuture atomic-scale circuits.
We investigate the transport properties of manganese porphyrin-based spintronicdevices constructed by two manganese porphyrin molecules connected withp-phenylene-ethynylene group. The interesting spin filtering and magnetoresistanceeffects can be observed in the device. Especially, after the overlap of π channelsbetween manganese porphyrin and phenyl ring parts are broken, the spin filteringeffciency and magnetoresistance ratio of the device can be effectively increased.Moreover, electrically induced switching behavior based on negative differentialresistance is also observed in our model. The distribution difference of electronicstates for spin-up and spin-down states leads to the spin-filtering effect in the device,while electronic states mismatching in the various parts of the device is responsiblefor magnetoresistance and negative differential resistance effects.
Moreover, We investigate the spin-dependent transport properties of aFe-porphyrin-like carbon nanotube spintronic device. The results show thatmagnetoresistance ratio is strongly dependent on the magnetic ordering of theFe-porphyrin-like carbon nanotube. Under the application of the external magneticfield, the magnetoresistance ratio of the device can be increased from about19%toabout1020%by tuning magnetic ordering of the Fe-porphyrin-like carbon. Ourresults confirm that magnetic ordering is a key factor for obtaining ahigh-performance spintronic device.
引文
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