Density functional calculation of the structural and electronic properties of germanium quantum dots

M. M. Anas, Geri Kibe Gopir

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

We apply first principles density functional computational methods to study the structures, densities of states (DOS), and higher occupied molecular orbital (HOMO) - lowest unoccupied molecular orbital (LUMO) gaps of selected free-standing Ge semiconductor quantum dots up to 1.8nm. Our calculations are performed using numerical atomic orbital approach where linear combination of atomic orbital was applied. The surfaces of the quantum dots was passivized by hydrogen atoms. We find that surface passivation does affect the electronic properties associated with the changes of surface state, electron localization, and the energy gaps of germanium nanocrystals as well as the confinement of electrons inside the quantum dots (QDs). Our study shows that the energy gaps of germanium quantum dots decreases with the increasing dot diameter. The size-dependent variations of the computed HOMO-LUMO gaps in our quantum dots model were found to be consistent with the effects of quantum confinement reported in others theoretical and experimental calculation.

Original languageEnglish
Title of host publicationNational Physics Conference 2014, PERFIK 2014
PublisherAmerican Institute of Physics Inc.
Volume1657
ISBN (Electronic)9780735412996
DOIs
Publication statusPublished - 24 Apr 2015
EventNational Physics Conference 2014, PERFIK 2014 - Kuala Lumpur, Malaysia
Duration: 18 Nov 201419 Nov 2014

Other

OtherNational Physics Conference 2014, PERFIK 2014
CountryMalaysia
CityKuala Lumpur
Period18/11/1419/11/14

Fingerprint

germanium
quantum dots
molecular orbitals
electronics
orbitals
electron states
passivity
hydrogen atoms
nanocrystals
electrons

Keywords

  • Density Functional Theory
  • Density of states
  • Energy gap
  • Germanium
  • Quantum Dots

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Anas, M. M., & Gopir, G. K. (2015). Density functional calculation of the structural and electronic properties of germanium quantum dots. In National Physics Conference 2014, PERFIK 2014 (Vol. 1657). [110006] American Institute of Physics Inc.. https://doi.org/10.1063/1.4915225

Density functional calculation of the structural and electronic properties of germanium quantum dots. / Anas, M. M.; Gopir, Geri Kibe.

National Physics Conference 2014, PERFIK 2014. Vol. 1657 American Institute of Physics Inc., 2015. 110006.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Anas, MM & Gopir, GK 2015, Density functional calculation of the structural and electronic properties of germanium quantum dots. in National Physics Conference 2014, PERFIK 2014. vol. 1657, 110006, American Institute of Physics Inc., National Physics Conference 2014, PERFIK 2014, Kuala Lumpur, Malaysia, 18/11/14. https://doi.org/10.1063/1.4915225
Anas MM, Gopir GK. Density functional calculation of the structural and electronic properties of germanium quantum dots. In National Physics Conference 2014, PERFIK 2014. Vol. 1657. American Institute of Physics Inc. 2015. 110006 https://doi.org/10.1063/1.4915225
Anas, M. M. ; Gopir, Geri Kibe. / Density functional calculation of the structural and electronic properties of germanium quantum dots. National Physics Conference 2014, PERFIK 2014. Vol. 1657 American Institute of Physics Inc., 2015.
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