Electronic and Optical Properties of the Narrowest Armchair Graphene Nanoribbons Studied by Density Functional Methods

Chia-Nan Yeh; Pei-Yin Lee; Jeng-Da Chai

doi:10.1071/CH16187

RESEARCH FRONT

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Electronic and Optical Properties of the Narrowest Armchair Graphene Nanoribbons Studied by Density Functional Methods

Chia-Nan Yeh ^A ^C , Pei-Yin Lee ^A ^C and Jeng-Da Chai ^A ^B ^D

+ Author Affiliations

- Author Affiliations

^A Department of Physics, National Taiwan University, Taipei 10617, Taiwan.

^B Center for Theoretical Sciences and Center for Quantum Science and Engineering, National Taiwan University, Taipei 10617, Taiwan.

^C These authors contributed equally to this work.

^D Corresponding author. Email: jdchai@phys.ntu.edu.tw

Australian Journal of Chemistry 69(9) 960-968 https://doi.org/10.1071/CH16187
Submitted: 25 March 2016 Accepted: 5 May 2016 Published: 26 May 2016

Abstract

In the present study, a series of planar poly(p-phenylene) (PPP) oligomers with n phenyl rings (n = 1–20), designated as n-PP, are taken as finite-size models of the narrowest armchair graphene nanoribbons with hydrogen passivation. The singlet-triplet energy gap, vertical ionization potential, vertical electron affinity, fundamental gap, optical gap, and exciton binding energy of n-PP are calculated using Kohn-Sham density functional theory and time-dependent density functional theory with various exchange-correlation density functionals. The ground state of n-PP is shown to be singlet for all the chain lengths studied. In contrast to the lowest singlet state (i.e., the ground state) of n-PP, the lowest triplet state of n-PP and the ground states of the cation and anion of n-PP are found to exhibit some multi-reference character. Overall, the electronic and optical properties of n-PP obtained from the ωB97 and ωB97X functionals are in excellent agreement with the available experimental data.

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Electronic and Optical Properties of the Narrowest Armchair Graphene Nanoribbons Studied by Density Functional Methods

Abstract

References

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