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通过P-卟啉和S-卟啉纳米带的电子输运的理论研究。

Theoretical study of electronic transport through P-porphyrin and S-porphyrin nanoribbons.

作者信息

Mondal Rajkumar, Bhattacharya Barnali, Singh N Bedamani, Sarkar Utpal

机构信息

Department of Physics, Nabadwip Vidyasagar College, Nabadwip, West Bengal, 741302, India; Department of Physics, Assam University, Silchar, 788011, India.

Department of Physics, Assam University, Silchar, 788011, India.

出版信息

J Mol Graph Model. 2020 Jun;97:107543. doi: 10.1016/j.jmgm.2020.107543. Epub 2020 Jan 23.

Abstract

Electronic transport through P-porphyrin and S-porphyrin nanoribbons have been studied by using nonequilibrium Green's function formalism (NEGF) combined with density functional theory (DFT) method. Band structure of both nanoribbons shows metallic behavior and bands near the Fermi level contain π character contributed by p orbital. Both nanoribbons exhibit metal-like conduction at extreme low bias. A remarkable negative differential resistance (NDR) effect is observed for both nanoribbons which is further explained with the evolution of transmission peak within energy bias window (EBW), and overlap of energy states of left and right electrodes. The low bias NDR phenomena of our proposed devices could be used in designing NDR devices including frequency multipliers, memory, and fast switches.

摘要

通过使用非平衡格林函数形式理论(NEGF)结合密度泛函理论(DFT)方法,对通过P-卟啉和S-卟啉纳米带的电子输运进行了研究。两种纳米带的能带结构均显示出金属行为,费米能级附近的能带包含由p轨道贡献的π特性。两种纳米带在极低偏压下均表现出类似金属的传导。两种纳米带均观察到显著的负微分电阻(NDR)效应,这可以通过能量偏置窗口(EBW)内传输峰的演变以及左右电极能态的重叠来进一步解释。我们所提出器件的低偏压NDR现象可用于设计包括倍频器、存储器和快速开关在内的NDR器件。

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