Thermoelectric properties of doped graphene nanoribbons: density functional theory calculations and electrical transport

Rahmati, Elham; Bafekry, A.; Fadlallah, Mohamed M.; Gogva, D.; Nguyen, Chương V.; Ghergherehchi, Mitra

doi:10.1039/d1ra08303a

RSC Adv.

2022

DOI: 10.1039/d1ra08303a

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Thermoelectric properties of doped graphene nanoribbons: density functional theory calculations and electrical transport

Elham Rahmati

A. Bafekry

Mohamed M. Fadlallah

et al.

Abstract: We present a detailed study on band structure-dependent properties such as electrical conductivity, the charge of carriers and Seebeck coefficients of graphene nano-ribbons doped with atoms since the spin thermopower could be enhanced by impurities.

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Cited by 9 publications

References 51 publications

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Thionation‐Induced Enhancement of Optical and Electronic Properties in NDI Molecule for Molecular Electronic Applications: A Computational Study Using DFT/TD‐DFT and QTAIM Theory

Hadi,

Shamlouei

2024

Advcd Theory and Sims

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The study investigates the impact of thionation on N,N'‐di(dodecyl)‐4,5,8,9‐naphthalene diimide (NDI) through computational methods such as density functional theory (DFT/TD‐DFT), quantum theory of atoms in molecules (QTAIM), and Landauer theory (LT). Thionation, involving the replacement of diamide oxygens with sulfurs in NDI, significantly enhances quantum‐electronic/thermoelectric properties. Computational analyzes of energy of frontier orbitals HOMO/LUMO, dipole moment, polarizability, first superpolarizability, UV spectrum, and cohesive energy show the superior performance of the thione structure (M2) compared to the pristine structure (M1). Thionation decreased the energy gap from 01.3 eV (in M1 structure) to 1.87 eV (in M2 structure). The absorption wavelength in the pristine structure (M1) is calculated to be 507 nm, which increased to 1067 nm after thionation (M2). Cohesive energy values for each of M1 and M2 structures are calculated as 12.76 and 12.89 Kcal mol−1, respectively, which indicates the improvement of stability after thionation. After connecting M1 and M2 to gold electrodes (Au‐M1‐Au and Au‐M2‐Au) and applying electric fields, the Au‐M2‐Au structure shows a lower energy gap, lower thermoelectric activity and higher conductivity at field intensities with higher than 140 × 10−4 (a.u.), indicating its use as a field‐effect molecular device (such as molecular wire or molecular switch).

show abstract

Thionation‐Induced Enhancement of Optical and Electronic Properties in NDI Molecule for Molecular Electronic Applications: A Computational Study Using DFT/TD‐DFT and QTAIM Theory

Hadi,

Shamlouei

2024

Advcd Theory and Sims

View full text Add to dashboard Cite

show abstract

Thermoelectric properties of armchair graphene nanoribbons: importance of quantum confinement

Ajeel,

Ahmed

2024

J Nanopart Res

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Defect scattering and thermionic landscape of acceptor doped BaCeO3 polymorph for intermediate temperature fuel cell technology

Vignesh,

Rout

2024

Ceramics International

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Thermoelectric properties of doped graphene nanoribbons: density functional theory calculations and electrical transport

Abstract: We present a detailed study on band structure-dependent properties such as electrical conductivity, the charge of carriers and Seebeck coefficients of graphene nano-ribbons doped with atoms since the spin thermopower could be enhanced by impurities.

Cited by 9 publications

References 51 publications

Thionation‐Induced Enhancement of Optical and Electronic Properties in NDI Molecule for Molecular Electronic Applications: A Computational Study Using DFT/TD‐DFT and QTAIM Theory

Thionation‐Induced Enhancement of Optical and Electronic Properties in NDI Molecule for Molecular Electronic Applications: A Computational Study Using DFT/TD‐DFT and QTAIM Theory

Thermoelectric properties of armchair graphene nanoribbons: importance of quantum confinement

Defect scattering and thermionic landscape of acceptor doped BaCeO3 polymorph for intermediate temperature fuel cell technology

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