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The effect of vacancies on the optical properties and plasmonic states of zinc oxide: A first-principle study
Muhammady S.a, Kurniawan Y.a, Purbayanto M.A.K.a, Darma Y.a
a Quantum Semiconductors and Devices Lab., Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, 40132, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© 2018 IOP Publishing Ltd.We study structural and optical properties of ZnO film prepared by pulsed laser deposition. The film was characterized by x-ray diffraction and UV-visible spectroscopies. We find that the as-grown film is mostly amorphous. After hydrogen-annealing treatment, the film is crystallized with lattice parameters of a = 3.241 A and c = 5.203 A. From UV-visible spectra, the low absorption edges of 1.44 and 1.43 eV are observed in the as-grown and annealed films, respectively, suggested to be promoted by some vacancies. Then, the generalized gradient approximation method is used to calculate electronic and optical properties ofZnO0.94,andZn0.94O systems as the possible models of the annealed film. Properties ZnO is also calculated as the reference. Bandgaps of 0.75 and 1.73 eV are obtained for ZnO and Z n O 0 9 4, respectively. The larger bandgap of Z n O 0 9 4 is caused by the increase of Fermi level induced by Zn 4s electrons, leading to the n-type semiconducting behaviour. On the other hand, Z n 0 9 4 O exhibits the p-type metallic behaviour caused by the decrease of Fermi level induced by O2p electrons with a minimum interband transition (AE) of 0.95 eV. Then, a shift of A E is applied in the optical properties calculation for approaching the experimental results. From the imaginary part of dielectric function (e2(E)) for xy plane, A E of ZnO and Z n O ^ 9 4 systems are 3.30 and 4.10 eV, respectively. The optical dichroism o f Z n O 0 9 4 is smaller than that of ZnO. On the other hand, A E o f Z n 0 9 4 O i s 1 . 8 0 eVbased one2(E) for z axis indicating the optical dichroism flip by the Zn vacancy in ZnO. The low absorption edge of the annealed film is promoted by the Zn vacancy. Furthermore, plasmonic-state energy levels in ZnO can be tuned by the O or Zn vacancies. This study shows the essential properties of ZnO for potential high-energy plasmonic device applications.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Electronic and optical properties,First-principle study,Generalized gradient approximations,Hydrogen annealing treatment,Inter-band transition,Plasmonic states,Structural and optical properties,UV visible spectroscopy[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Electronic properties,Optical properties,Plasmonic states,Zinc oxide[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text]This work was supported by Ministry of Research, Technology, and Higher Education of Republic of Indonesia through Penelitian Dasar Unggulan Perguruan Tinggi (PDUPT) program 2018 (532w/l1.C01/PL/2018), Hibah Kompetensi Kemenristekdikti 2018, P3MI research program 2018 (1275G/l1.C01/PL/2018), and Riset KK ITB 2018 (324f/l1.C01/PL/2018). S. M. acknowledges WCU 2018 Postdoctoral program at Institut Teknologi Bandung. The authors also acknowledge Advanced Computing Laboratory, Department of Physics, Institut Teknologi Bandung, Indonesia for providing calculation facilities and technical support.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.1088/2053-1591/aac92b[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]