Issue 3, 2022

Achieved negative differential resistance behavior of Si/B-substituted into a C6 chain sandwiched between capped carbon nanotube junctions

Abstract

Electronic transport properties of a pristine C6 chain and Si/B-substituted into the C6 chain sandwiched between two (5, 5) capped carbon nanotube electrodes were investigated through first-principles calculations based on non-equilibrium Green's functions (NEGF) conjugated with density functional theory (DFT). Si and B substitutions will affect the IV curve of a pristine C6 chain. In the IV characteristics, multi negative differential resistance (NDR) with large peak to valley ratio (PVR) and rectifying actions were observed. The NDR behavior originates from the joining and moving of conduction orbitals inside and outside of the bias window at a certain bias voltage. Furthermore, the assessment of transmission coefficient and distribution of molecular orbitals reveals that the rectifying performance is the result of the asymmetric distribution of the frontier molecular orbitals in the central region and their coupling with the electrodes. Multi NDR behavior of B substitution under very low bias voltage is a unique property of our proposed devices. Moreover, the CNT|C–(B–C)2–C|CNT molecular device shows a high PVR up to 31.8, which demonstrates that the proposed devices can be useful for molecular switching in nanoelectronic devices.

Graphical abstract: Achieved negative differential resistance behavior of Si/B-substituted into a C6 chain sandwiched between capped carbon nanotube junctions

Supplementary files

Article information

Article type
Paper
Submitted
03 Dec 2021
Accepted
17 Dec 2021
First published
11 Jan 2022
This article is Open Access
Creative Commons BY license

RSC Adv., 2022,12, 1758-1768

Achieved negative differential resistance behavior of Si/B-substituted into a C6 chain sandwiched between capped carbon nanotube junctions

N. Janatipour, Z. Mahdavifar, S. Noorizadeh and G. Schreckenbach, RSC Adv., 2022, 12, 1758 DOI: 10.1039/D1RA08810F

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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