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

机译：菱形石墨烯量子点中的线性光吸收理论

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摘要

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 π-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.
机译：本文通过大规模的电子相关计算研究了菱形石墨烯量子点（DQD）的光学和电子性质。计算是使用包含长距离库仑相互作用的π电子Pariser-Parr-Pople模型哈密顿量进行的。电子相关效应对基态和激发态的影响已经通过在各种水平上使用的构型-相互作用方法包括在内。我们的计算表明，吸收光谱随量子点尺寸的增加而红移。已经观察到，代表光学间隙的线性光学吸收的第一个峰不是最强烈的峰。该结果与实验数据非常吻合，但与紧密结合模型的预测形成鲜明对比，在紧密结合模型的预测中，第一个峰是最强的峰，指出了电子相关效应的重要性。

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  • 来源
    《Physical review》 |2015年第20期|205404.1-205404.14|共14页
  • 作者

    Tista Basak; Himanshu Chakraborty; Alok Shukla;

  • 作者单位

    Department of Physics, Indian Institute of Technology, Bombay, Mumbai-400076, India,Mukesh Patel School of Technology Management and Engineering, NMIMS University, Mumbai-56, India;

    Department of Physics, Indian Institute of Technology, Bombay, Mumbai-400076, India;

    Department of Physics, Indian Institute of Technology, Bombay, Mumbai-400076, India;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    theory, models, and numerical simulation; quantum dots;

    机译：理论;模型和数值模拟;量子点;

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