Four probe electron transport characteristics of porphyrin phenylacetylene molecular devices

Li Shanshan; Yu Hong; Zhang Guiling; Hu Yangyang

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Four probe electron transport characteristics of porphyrin phenylacetylene molecular devices

机译：卟啉苯乙烯分子装置的四种探针电子传输特性

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We examine the transport properties of multi-channels of a porphyrin phenylacetylene (PPA) molecule by changing gate and source voltages at its two terminals. Density functional theory (DFT) within the non-equilibrium Green's function framework (NEGF) is employed to calculate the four probe PPA device by connecting with four Au electrodes using S linkages. Two gate voltages are chosen as 0.6 V (denoted as PPA-0.6) and 1.0 V (denoted as PPA-1.0), respectively. At each certain gate voltage, source voltages are applied in the range of 0.0 V to 1.0 V at a step of 0.2 V. It is found that the magnitude of the gate voltage plays a significant role in the whole transport property. No matter in PPA-0.6 or in PPA-1.0, evident NDR behavior is observed for lead currents. Moreover, a smaller gate voltage could induce a more prominent NDR effect. On the other hand, the relative magnitude of the gate voltage and the source voltage determines the current directions of the gate and source leads. Furthermore, input/output current switches can be achieved for the gate lead at the critical voltage of V-gate = V-source. These interesting transport characteristics are further analyzed from the transmission spectra and the local density of states (LDOS). This presentation provides a clue for exploring novel functional nano-electronic molecular devices based on PPA by tuning gate voltages and source voltages as well as changing lead-to-lead channels.

机译：我们通过改变卟啉苯乙炔（PPA）分子两端的栅极和源极电压来研究其多通道的输运性质。采用非平衡格林函数框架（NEGF）中的密度泛函理论（DFT）计算了四探针PPA器件，该器件通过s键连接四个金电极。选择的两个栅极电压分别为0.6 V（表示为PPA-0.6）和1.0 V（表示为PPA-1.0）。在每个特定的栅极电压下，以0.2V的步长在0.0V到1.0V的范围内施加源电压。发现栅极电压的大小对整个传输特性起着重要作用。无论是在PPA-0.6还是PPA-1.0中，引线电流都观察到明显的NDR行为。此外，较小的栅极电压可以诱导更显著的NDR效应。另一方面，栅极电压和源极电压的相对大小决定了栅极和源极引线的电流方向。此外，在V-gate=V-source的临界电压下，可以实现栅极引线的输入/输出电流开关。从透射谱和局域态密度（LDO）进一步分析了这些有趣的输运特性。本论文为探索基于PPA的新型功能性纳米电子分子器件提供了线索，该器件可以通过调节栅极电压和源电压以及改变引线到引线的通道来实现。

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《New Journal of Chemistry》 |2021年第5期|共9页
作者
Li Shanshan; Yu Hong; Zhang Guiling; Hu Yangyang;
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Harbin Univ Sci &

Technol Coll Chem &

Environm Engn Harbin 150080 Peoples R China;

Harbin Univ Sci &

Technol Coll Chem &

Environm Engn Harbin 150080 Peoples R China;

Harbin Univ Sci &

Technol Coll Chem &

Environm Engn Harbin 150080 Peoples R China;

Harbin Univ Sci &

Technol Coll Chem &

Environm Engn Harbin 150080 Peoples R China;

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正文语种 eng
中图分类化学;
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Four probe electron transport characteristics of porphyrin phenylacetylene molecular devices

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