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The effect of co-existing cations on optical conductivity and absorption in Hf0.5Zr0.5O2 system: A first-principles study
Muhammady S.a, Kurniawan Y.a, Suryanaa, Azizah N.a, Darma Y.a
a Quantum Semiconductor 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]© Published under licence by IOP Publishing Ltd.We report the optical properties of monoclinic Hf0.5Zr0.5O2 system calculated using the plane-wave method within the generalized gradient approximation. We also calculated the properties of monoclinic ZrO2 and HfO2 systems as the references. As a result, the systems show the significant optical dichroism between xy plane and z-axis indicated by the significant differences between the real-part optical conductivities along both directions. Additionally, the increase of dielectric constant is proportional with the absorption edge decrease for each axis, which verifies the Penn model. This work shows that the doping treatment significantly tunes the optical properties of Hf1-xZrxO2 system. This report presents the essential properties for novel functional 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]Absorption edges,Effect of CO,First-principles study,Functional devices,Generalized gradient approximations,Optical dichroism,Plane wave methods,Real part[/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][/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]Our work was funded by Ministry of Research, Technology, and Higher Education of Indonesia through Hibah Kompetensi Kemenristekdikti 2018, Penelitian Dasar Unggulan Perguruan Tinggi (PDUPT) program 2018 (532w/l1.C01/PL/2018), P3MI research program 2018 (1275G/l1.C01/PL/2018), and Riset KK ITB 2018 (324f/l1.C01/PL/2018). S. M. acknowledge WCU 2018 Postdoctoral program at Institut Teknologi Bandung. We also acknowledge the Advanced Computing Laboratory, Department of Physics at Institut Teknologi Bandung, Indonesia for providing calculation facility.[/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/10.1088/1742-6596/1153/1/012082[/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]