The quantum transport of pyrene and its silicon-doped variant: a DFT-NEGF approach

Rastkar, Alireza; Ghavami, Badie; Jahanbin, J.; Afshari, Sadegh; Yaghoobi, Mina

doi:10.1007/s10825-015-0692-2

Cited by 5 publications

(2 citation statements)

References 35 publications

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“…[46] In recent years, many groups studied pyrene as electronic and also photonic devices and their electronic transport properties. [47][48][49][50] Xia et al studied the effect of asymmetric contact geometry on the electronic transport properties of pyrene molecular device [51] and found that the asymmetric structures of both the molecule and the molecule-electrode couplings are responsible for the NDR behavior found in the I-V characteristics. Wu et al designed a pyrene-ZGNR all-carbon device and investigate its spindependent transport properties.…”

Section: Introductionmentioning

confidence: 99%

Improvement of the thermoelectric efficiency of pyrene-based molecular junction with doping engineering

Jamali¹,

Tagani²,

Soleimani³

2017

Chinese Phys. B

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In this study, the thermoelectric properties of pyrene molecule doped with boron and nitrogen atom at different sites of molecule are investigated using density functional theory and none-equilibrium Green's function formalism in the linear response regime. Our calculations show that when the impurities are added to the edge of the molecule, the anti-resonant peaks will appear in the transmission diagram in the vicinity of the Fermi energy level. So it increases the thermoelectric figure of merit of the system in comparison with the one that the impurity is located in the center of molecule. Additionally, the seebeck coefficient signs are not the same among the B, N, and N & B doped devices, indicating that the types of the carriers can be changed with different types of doping.

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Section: Introductionmentioning

confidence: 99%

Improvement of the thermoelectric efficiency of pyrene-based molecular junction with doping engineering

Jamali¹,

Tagani²,

Soleimani³

2017

Chinese Phys. B

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“…Despite many modern applications of the electronic transport properties, these properties of GMO have not been studied yet. However, in order to provide reliable computational results and to continue the previous publications of this team [35,36], the electronic transport properties of GMO were computed by density…”

Section: Introductionmentioning

confidence: 99%

A computational study of quantum transport properties of hydrogen passivated graphene monoxide: NDR and rectification

2016

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We computed the electronic transport properties of a structure analogue to graphene monoxide using combining non-equilibrium Green’s function and density functional theory methods. These properties were transmission spectrum and current – bias voltage characteristics, along with density of states and projected density of states of the electrodes and central molecules. We found that the computed current values in considered bias potentials had the rectification behavior and included a negative differential resistance region. We interpreted these properties using the relative localization and delocalization of molecular projected self-consistent Hamiltonian orbitals.

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Graphene for amino acid biosensing: Theoretical study of the electronic transport

Rodríguez

Makinistian

Albanesi

2017

Applied Surface Science

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The quantum transport of pyrene and its silicon-doped variant: a DFT-NEGF approach

Cited by 5 publications

References 35 publications

Improvement of the thermoelectric efficiency of pyrene-based molecular junction with doping engineering

Improvement of the thermoelectric efficiency of pyrene-based molecular junction with doping engineering

A computational study of quantum transport properties of hydrogen passivated graphene monoxide: NDR and rectification

Graphene for amino acid biosensing: Theoretical study of the electronic transport

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