Correlated theory of triplet photoinduced absorption in phenylene-vinylene chains

Abstract

In this paper we present results of large-scale correlated calculations of triplet photoinduced absorption (PA) spectrum of oligomers of poly-(para)phenylenevinylene (PPV) containing up to five phenyl rings. In particular, the high-energy features in the triplet PA spectrum of oligo-PPVs are the focus of this study, which, so far, have not been investigated theoretically, or experimentally. The calculations were performed using the Pariser-Parr-Pople (PPP) model Hamiltonian, and many-body effects were taken into account by means of multi-reference singles-doubles configuration interaction procedure (MRSDCI), without neglecting any molecular orbitals. The computed triplet PA spectrum of oligo-PPVs exhibits rich structure consisting of alternating peaks of high and low intensities. The predicted higher energy features of the triplet spectrum can be tested in future experiments. Additionally, theoretical estimates of exciton binding energy are also presented.

To appear in Phys. Rev. B

References in corpus (1)

• Excited states of linear polyenes

Cited by in corpus (29)

• N-electron valence state perturbation theory based on a density matrix renormalization group reference function, with applications to the chromium dimer and poly-p-phenylene vinylene oligomer
• A large-scale correlated study of linear optical absorption and low-lying excited states of polyacenes: Pariser-Parr-Pople Hamiltonian
• Theory of Linear Optical Absorption in Diamond Shaped Graphene Quantum Dots
• Theory of two-photon absorption in poly(diphenyl) polyacetylenes
• Pariser-Parr-Pople Model based Investigation of Ground and Low-Lying Excited States of Long Acenes
• Theory of Triplet Optical Absorption in Oligoacenes: From Naphthalene to Heptacene
• Theory of nonlinear optical properties of phenyl-substituted polyacetylenes
• A general purpose Fortran 90 electronic structure program for conjugated systems using Pariser-Parr-Pople model
• Subgap Two-Photon States in Polycyclic Aromatic Hydrocarbons: Evidence for Strong Electron Correlations
• Photoinduced absorption in disubstituted polyacetylenes: Comparison of theory with experiments
• Large-scale correlated study of excited state absorptions in naphthalene and anthracene
• Large-scale first principles configuration interaction calculations of optical absorption in aluminum clusters
• Benchmarking Gaussian Basis Sets in Quantum-Chemical Calculations of Photoabsorption Spectra of Light Atomic Clusters
• Optical signatures of electric field driven magnetic phase transitions in graphene quantum dots
• Pariser-Parr-Pople Model based Configuration-Interaction Study of Linear Optical Absorption in Lower-Symmetry Polycyclic Aromatic Hydrocarbon Molecules
• Large-scale first principles configuration interaction calculations of optical absorption in boron clusters
• Graphene quantum dots with Stone-Wales defect as a topologically tunable platform for visible-light harvesting
• First principles electron-correlated calculations of optical absorption in magnesium clusters
• Electron correlation effects and two-photon absorption in diamond shaped graphene quantum dots
• Optical characterization of ground states of polyacene
• Probing Aromaticity of Borozene Through Optical and Dielectric Response: A Theoretical Study
• Photoinduced Structural Phase Transitions in Polyacene
• Tunable Optoelectronic Properties of Triply-Bonded Carbon Molecules with Linear and Graphyne Substructures
• A Fortran 90 Hartree-Fock program for one-dimensional periodic $\pi$-conjugated systems using Pariser-Parr-Pople model
• Systematic First Principles Configuration-Interaction Calculations of Linear Optical Absorption Spectra in Silicon Hydrides : Si${}_2$H${}_{2n}$ ($n=1-3$)
• DFT and Model Hamiltonian Study of Optoelectronic Properties of Some Low-Symmetry Graphene Quantum Dots
• Photoabsorption in Sodium Clusters: First Principles Configuration Interaction Calculations
• First Principles Study of Structural and Optical Properties of B${}_{12}$ Isomers
• Computational study of geometry, electronic structure and low-lying excited states of linear T-graphene quantum dots