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C, Si, Ge AND Sn SURFACE DOPING OF WURTZITE AlN NANOCRYSTALS: Ab INITIO STUDY USING WURTZOIDS STRUCTURES

Author

Listed:
  • MUDAR AHMED ABDULSATTAR

    (Ministry of Science and Technology, Baghdad, Iraq)

  • ASEEL MUHAMMEDNOORI ABDULSAHIB

    (#x2020;Ministry of Education, Baghdad, Iraq)

  • NOORULDEEN MUDHER ALMAROOF

    (#x2021;Rajiv Gandhi University of Health Sciences, Bangalore, India)

  • NAZAR MUDHER ALMAROOF

    (#xA7;School of Civil Engineering, Faculty of Infrastructure Engineering, Dalian University of Technology, Dalian, P. R. China)

  • ALI SADIQ ALRUBAI

    (#xB6;Baghdad Medical City, Baghdad, Iraq)

Abstract

Wurtzite nanostructures have been recently described using molecular building blocks called wurtzoids. These wurtzoids are utilized in the present work to describe aluminum mononitride (AlN) nanostructures including its surface doping with group IV elements i.e. C Si, Ge and Sn. Calculations are performed for bare, and hydrogen surface passivated wurtzoids. Results show that hydrogen-passivated (HP) AlN-wurtzoids have energy gaps that are very near to the experimental bulk AlN. Longitudinal optical (LO) vibrational frequencies are also very near to bulk experimental value with blue and red frequency shifting for bare, and hydrogen surface passivated wurtzoids. Doped AlN-wurtzoid2c with group IV elements show a reduction of the energy gap. The gap generally decreases as the atomic number of the dopant increases. The electronic and vibrational properties can be interpreted using the charge transfer between atoms. Minimum atomic charge transfer is for carbon atom doping that leads to a maximum reduction of the energy gap of bare and entirely hydrogen surface passivated wurtzoids. The doped carbon atom charge transfer also induces the highest increase in LO vibrational mode.

Suggested Citation

  • Mudar Ahmed Abdulsattar & Aseel Muhammednoori Abdulsahib & Nooruldeen Mudher Almaroof & Nazar Mudher Almaroof & Ali Sadiq Alrubai, 2018. "C, Si, Ge AND Sn SURFACE DOPING OF WURTZITE AlN NANOCRYSTALS: Ab INITIO STUDY USING WURTZOIDS STRUCTURES," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 25(07), pages 1-8, October.
  • Handle: RePEc:wsi:ijmpcx:v:29:y:2018:i:10:n:s0218625x1950015x
    DOI: 10.1142/S0218625X1950015X
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    Keywords

    AlN; wurtzite; doping;
    All these keywords.

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