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Study of Electronic, Optical Absorption and Emission in Pure and Metal‐Decorated Graphene Nanoribbons (C 29 H 14 ‐X; X=Ni, Fe, Ti, Co + , Al + , Cu + ): First Principles Calculations
Author(s) -
Chopra Siddheshwar
Publication year - 2015
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201500015
Subject(s) - density functional theory , time dependent density functional theory , graphene , materials science , absorption (acoustics) , graphene nanoribbons , homo/lumo , metal , doping , band gap , absorption spectroscopy , oscillator strength , analytical chemistry (journal) , chemistry , nanotechnology , computational chemistry , molecule , physics , optoelectronics , optics , spectral line , organic chemistry , astronomy , metallurgy , composite material
Density functional theory (DFT) and time‐dependent density functional theory (TDDFT) calculations were performed with the basis sets 6‐31G for DFT and 6‐31G(d), 6‐31+G(d,p) for TDDFT on pure graphene nanoribbon (GNR) C 30 H 14 and metal‐decorated C 29 H 14 ‐X (MGNRs; X=Ni, Fe, Ti, Co + , Al + , and Cu + ). The metal/carbon ratio (X:C 3.45 %) and the doping site were fixed. Electronic properties, that is, the dipole moment, binding energy, and HOMO–LUMO gaps, were calculated. The absorption and emission properties in the visible range ( λ =400–720 nm) were determined. Optical gaps, absorption and emission wavelengths, oscillator strengths, and dominant transitions were calculated. Pure graphene was found to be the most stable form. However, of the MGNRs, C 29 H 14 Co + and C 29 H 14 Al + were found to be the most and least stable, respectively. All GNRs were found to have semiconducting nature. The optical absorption of pure graphene undergoes a shift on metal doping. Emission from the pure graphene followed Kasha′s rule, unlike the metal‐doped GNRs.