Speaker
Dr
Emmanuel Igumbor
(University of Pretoria)
Description
In this report, an ab initio calculation results of the Mo dopant induced levels in Ge were presented. The density functional theory (DFT) with the Heyd, Scuseria, and Ernzerhof (HSE06) hybrid functional was used to calculate the minimum total energies for the Mo vacancy-complexes of Ge (VGe MoGe) and Mo substitution in Ge (MoGe). The formation energies of the first nearest neighbour (N1), second nearest neighbour (N2) and third nearest neighbour (N3) configurations for the VGe MoGe as well as the MoGe were obtained for charge states -2, -1, 0, +1, and +2. The calculated formation energies for the VGe MoGe resulted to positive binding energies for the N1, N2 and N3 configurations. The N2 configuration is the most energetically favourable with a formation and binding energies of −0.14 and 0.06 eV, respectively. The MoGe has a formation energy of −2.99 eV and induced electrical level which exhibits a negative-U ordering within the band gap of Ge. The (+1/-1) transition charge states induced by the MoGe is a deep level lying at EV + 0.31 eV.
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N/A
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Yes
Primary author
Dr
Emmanuel Igumbor
(University of Pretoria)
Co-authors
Dr
Edwin Mapasha
(University of Pretoria)
Mr
Okikiola Olaniyan
(University of Pretoria)
Prof.
Walter Meyer
(University of Pretoria)
