Related papers: A Pariser-Parr-Pople Model Based Study of Optoelec…
The electronic and optical properties of various polycyclic aromatic hydrocarbons (PAHs) with lower symmetry, namely, benzo[ghi]perylene (C$_{22}$H$_{12}$), benzo[a]coronene (C$_{28}$H$_{14}$), naphtho[2,3a]coronene (C$_{32}$H$_{16}$),…
In this paper we present large-scale correlated calculations of linear optical absorption spectrum of oligo-acenes containing up to seven benzene rings. For the calculations we used the Pariser-Parr-Pople (P-P-P) Hamiltonian, along with the…
In this paper, we perform large-scale electron-correlated calculations of optoelectronic properties of rectangular graphene-like polycyclic aromatic hydrocarbon molecules. Theoretical methodology employed in this work is based upon…
In this paper, optical and electronic properties of diamond shaped graphene quantum dots (DQDs) have been studied by employing large-scale electron-correlated calculations. The computations have been performed using the \pi-electron…
Using the tight binding and Pariser-Parr-Pople (PPP) model Hamiltonians, we study the electronic structure and optical response of multilayer armchair graphene nanoribbons (AGNRs), both with and without a gate bias. In particular, the…
We present calculations of the optical absorption and electro-absorption spectra of graphene nanoribbons (GNRs) using a $\pi-$electron approach, incorporating long-range Coulomb interactions within the Pariser-Parr-Pople (PPP) model…
In recent years Polycyclic Aromatic Hydrocarbons (PAHs) have been studied for their electronic properties as they are viewed as nanodots of graphene. They have also been of interest as functional molecules for applications such as light…
We report studies of the correlated excited states of coronene and substituted coronene within the Pariser-Parr-Pople (PPP) correlated $\pi$-electron model employing symmetry adapted density matrix renormalization group technique. These…
An excitonic method proper to study conjugated oligomers and polymers is described and its applicability tested on the ground state and first excited states of trans-polyacetylene, taken as a model. From the Pariser-Parr-Pople Hamiltonian,…
In this paper we present a detailed theory of the triplet states of oligoacenes containing up to seven rings, i.e., starting from naphthalene all the way up to heptacene. In particular, we present results on the optical absorption from the…
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…
Homologous classes of Polycyclic Aromatic Hydrocarbons (PAHs) in their crystalline state are among the most promising materials for organic opto-electronics. Following previous works on oligoacenes we present a systematic comparative study…
In this paper, we report theoretical calculations of the photo-induced absorption (PA) spectrum of naphthalene and anthracene, with the aim of understanding those excited states, which are invisible in the linear optical absorption. The…
In this paper we present a detailed computational study of the electronic structure and optical properties of triply-bonded hydrocarbons with linear, and graphyne substructures, with the aim of identifying their potential in opto-electronic…
In this paper, we present a theoretical study of the nonlinear optical response of the newly discovered conjugated polymer poly(diphenyl)polyacetylene (PDPA). In particular, we compute the third-order nonlinear susceptibility corresponding…
Pariser-Parr-Pople (P-P-P) model Hamiltonian has been used extensively over the years to perform calculations of electronic structure and optical properties of $\pi$-conjugated systems successfully. In spite of tremendous successes of…
We present numerical studies of one- and two-photon excited states ordering in a number of polycyclic aromatic hydrocarbon molecules: coronene, hexa-peri-hexabenzocoronene and circumcoronene, all possessing $D_{6h}$ point group symmetry…
Pariser-Parr-Pople (P-P-P) model Hamiltonian is employed frequently to study the electronic structure and optical properties of $\pi$-conjugated systems. In this paper we describe a Fortran 90 computer program which uses the P-P-P model…
We have studied the electronic and optical properties of three low-symmetry graphene quantum dots (GQDs), with the point-group symmetries $C_{2v}$, and $C_{2h}$. For the calculations of linear optical absorption spectra, we employed both…
Functionalized polcyclic aromatic hydrocarbons (PAHs) are an interesting class of molecules in which the electronic state of the graphene-like hydrocarbon part is tuned by the functional group. Searching for new types of donor and acceptor…