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Theory of linear optical absorption in diamond-shaped graphene quantum dots

DSpace at IIT Bombay

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Title Theory of linear optical absorption in diamond-shaped graphene quantum dots
 
Creator BASAK, T
CHAKRABORTY, H
SHUKLA, A
 
Subject POLYCYCLIC AROMATIC-HYDROCARBONS
EXCITED-STATES
SPECTRA
PYRENE
ULTRAVIOLET
ANTHRACENE
DATABASE
CATIONS
MODEL
UV
 
Description 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 p-electron Pariser-Parr-Pople model Hamiltonian, which incorporates long-range Coulomb interactions. The influence of electron-correlation effects on the ground and excited states has been included by means of the configuration-interaction approach used at various levels. Our calculations have revealed that the absorption spectra are redshifted with the increasing sizes of quantum dots. It has been observed that the first peak of the linear optical absorption, which represents the optical gap, is not the most intense peak. This result is in excellent agreement with the experimental data, but in stark contrast to the predictions of the tight-binding model, according to which the first peak is the most intense peak, pointing to the importance of electron-correlation effects.
 
Publisher AMER PHYSICAL SOC
 
Date 2016-01-15T08:33:53Z
2016-01-15T08:33:53Z
2015
 
Type Article
 
Identifier PHYSICAL REVIEW B, 92(20)
1098-0121
1550-235X
http://dx.doi.org/10.1103/PhysRevB.92.205404
http://dspace.library.iitb.ac.in/jspui/handle/100/18175
 
Language en