2017 8th International Conference on Computing, Communication and Networking Technologies (ICCCNT) 2017

DOI: 10.1109/icccnt.2017.8203969

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To delve about the charge transport properties of p-block elements doped M@B<inf>40</inf>(M = Al, Si, P, S) molecular device

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Cited by 6 publications

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“…Thus, Kaur et. al designed B 40 molecular junction by doping Al, Si, and S from the periodic table [11]. Shakerzadeh et.…”

Section: Introductionmentioning

confidence: 99%

Investigation of transport behavior in borospherene-based molecular wire for rectification applications

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et al. 2021

Journal of Materials Research

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The transport properties of molecular wire comprising of B40 fullerene are investigated by employing density functional theory (DFT) and non-equilibrium green’s function (NEGF) methodology. The quantum transport is evaluated by calculating the density of states, transmission spectra at various bias voltages, molecular energy spectra, HOMO-LUMO gap, current–voltage curve, and transmission pathways. In context to its properties, results show that by increasing the length of molecular wire, the device exhibits rectification ratio and prominent NDR behavior. I–V curve scrutinizes that as the length of wire is increased the curve becomes non-linear. This non-linear behavior is more prominent in the case when the length of wire is increased up to six fullerene cages significant rectification ratio (R.R) and negative differential resistance (NDR) comes into the picture. The excellent negative differential resistance ensures that a device with at least six molecular wires can be used as a tunnel diode. Graphic abstract

“…Thus, Kaur et. al designed B 40 molecular junction by doping Al, Si, and S from the periodic table [11]. Shakerzadeh et.…”

Section: Introductionmentioning

confidence: 99%

Investigation of transport behavior in borospherene-based molecular wire for rectification applications

¹

,

²

,

³

et al. 2021

Journal of Materials Research

Self Cite

View full text Add to dashboard Cite

The transport properties of molecular wire comprising of B40 fullerene are investigated by employing density functional theory (DFT) and non-equilibrium green’s function (NEGF) methodology. The quantum transport is evaluated by calculating the density of states, transmission spectra at various bias voltages, molecular energy spectra, HOMO-LUMO gap, current–voltage curve, and transmission pathways. In context to its properties, results show that by increasing the length of molecular wire, the device exhibits rectification ratio and prominent NDR behavior. I–V curve scrutinizes that as the length of wire is increased the curve becomes non-linear. This non-linear behavior is more prominent in the case when the length of wire is increased up to six fullerene cages significant rectification ratio (R.R) and negative differential resistance (NDR) comes into the picture. The excellent negative differential resistance ensures that a device with at least six molecular wires can be used as a tunnel diode. Graphic abstract

A pursuit to design highly sensitive fullerene-based sensors: adsorption and dissociation phenomenon of toxic sulfur gases on B40 fullerene

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et al. 2019

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Borospherene-based biomarker for DNA sequencing: a DFT study

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2021

J Comput Electron

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