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    16055 Shamaha Khondoker
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    This document is an abstract for a research article that investigates the structural, electronic, and optical properties of GaAs nanostructures doped with silicon. The study uses density functional theory calculations to show that doping Ga6As4H10 nanocrystals with silicon by replacing an arsenic atom results in a smaller band gap and turns the material into an n-type semiconductor. Charge density calculations also indicate an ion-covalent bond between silicon and gallium atoms. Optical property calculations predict a blue shift in the absorption spectrum for gallium arsenide nanocrystals.

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    This document is an abstract for a research article that investigates the structural, electronic, and optical properties of GaAs nanostructures doped with silicon. The study uses density functional theory calculations to show that doping Ga6As4H10 nanocrystals with silicon by replacing an arsenic atom results in a smaller band gap and turns the material into an n-type semiconductor. Charge density calculations also indicate an ion-covalent bond between silicon and gallium atoms. Optical property calculations predict a blue shift in the absorption spectrum for gallium arsenide nanocrystals.

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    © All Rights Reserved
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    8 views1 page

    Paper15 Beigmoradi ABS

    Uploaded by

    16055 Shamaha Khondoker
    This document is an abstract for a research article that investigates the structural, electronic, and optical properties of GaAs nanostructures doped with silicon. The study uses density functional theory calculations to show that doping Ga6As4H10 nanocrystals with silicon by replacing an arsenic atom results in a smaller band gap and turns the material into an n-type semiconductor. Charge density calculations also indicate an ion-covalent bond between silicon and gallium atoms. Optical property calculations predict a blue shift in the absorption spectrum for gallium arsenide nanocrystals.

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    of 1

    IJPR Vol. 20, No.

    3 abstract 75

    Iranian Journal of Physics Research, Vol. 20, No. 3, 2020


    DOI: 10.47176/ijpr.20.3.37611

    Effect of doping Si on the structural, electronic and optical properties


    of GaAs nanostructures

    H A Shafieigol and M Beigmoradi


    Department of Physics, Faculty of Science, Sistan and Baluchestan University, Zahedan

    E-mail: mahbubeh.bigmoradi@gmail.com

    (Received 26 April 2019 ; in final form 25 August 2020)

    Abstract
    In the recent years, with advances in material growth, there has been a considerable interest in the compound
    semiconductors of group III-V, in particular GaAs. Silicon (Si) is the most suitable substance for the n-gallium arsenide
    type [1]. In this study, the structural and electron properties of Ga 6As4H10 and Ga6As3SiH10 nanocrystals are
    investigated using the quasi-potential and density functional formulation (DFT) method and with the approximation of
    LDA in the quantum espresso package. The results of the calculations show that the larger the size of the nanocrystal,
    the more the decrease of band gap. By replacing the Si atomic impurity by the As atom in the Ga6As4H10 nanocrystal,
    the energy gap becomes smaller than the non-degenerate state, and the fermi level approaches the edge of the
    conduction band, in which the Ga6As3SiH10 nanocrystal is a n-type semiconductor. The charge density of the charge
    around the atoms shows an ion-covalent bond between Si and Ga atoms. In this study, the optical properties of gallium
    arsenide nanocrystals have been investigated; calculations are performed with single-particle approximation. Gusin
    software is also used to obtain the optical spectrum of the nanocrystal. The optical spectrometry for gallium arsenide
    nanocrystals shows the transition to blue.

    Keywords: n-type impurity, gallium arsenide nanocrystal, density functional theory, electron properties

    For full article, refer to the Persian section

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