Ab initio calculation of transport properties in 1, 3-diphenylpropynylidene based molecular device. (17th August 2020)

• Record Type: Journal Article
• Authors: Min, Y.; Zhuang, G. C.; Yao, K. L.
• Is Part Of: Molecular physics. Volume 118:Number 16(2020)
• Publication Date: 2020-08-17
• Subjects: Ab initio -- molecular spintronics -- negative differential resistance -- dual-spin polarised current rectification -- abnormal magnetoresistance; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2020.1728408
• Languages: English
• ISSNs: 0026-8976

Abstract

Abstract : Using an ab initio method based on non-equilibrium Green's functions (NEGF) combined with density functional theory (DFT), a calculation of the transport properties of a single molecular junction based on 1, 3-diphenylpropynylidene (PhC3 Ph) 'radical-π-radical' is performed. The obvious negative differential resistance (NDR), spin current polarisation (SCP) and dual-spin current rectification (SCR) effects in this device are obtained. The total current for magnetic parallel configuration (PC) is larger at first and then less than that for magnetic antiparallel configuration (APC) as the bias increases, which suggests the abnormal magnetoresistance (MR) effect and can be used as a molecular switch with two working voltages. The evolution of the spin-polarised transmission spectrums and the frontier molecular orbitals (MOs) with applied bias is used to explain the above interesting results. Our calculations may be helpful for designing multifunctional molecular spintronics devices in the future. GRAPHICAL ABSTRACT: UF0001