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Local-symmetry distortion, optical properties, and plasmonic states of monoclinic Hf0.5Zr0.5O2 system: A density-functional study
Muhammady S.a, Kurniawan Y.a, Suryanaa, 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, electronic, and optical properties of the monoclinic Hf0.5Zr0.5O2 (space group: P21/c). Monoclinic ZrO2 and HfO2 systems are used as the references. This study employs the plane-wave density-functional method within the generalized gradient approximation. The structural properties emphasize the strongest local-symmetry distortion in Hf0.5Zr0.5O2 system. The bandgap (3.67 eV) and valence bandwidth (∼4.94 eV) of the system are between that of ZrO2 and HfO2 systems. Furthermore, the negative average defect formation energy confirms the stability of Hf0.5Z0.5O2 system. In all the systems, the significant differences between n 0x(n 0y) and n 0z imply the strong optical dichroism between xy plane and z axis. On the other hand, the small differences between n 0x and n 0y imply the weak optical dichroism along xy plane. In Hf0.5Zr0.5O2 system, the optical properties show the zero-frequency refractive indices of (n 0x, n 0y, n 0z) = (2.039, 2.086, 1.851). The system also shows the highest intensity and weakest dichroism of plasmonic states along y axis and xy plane, respectively. Moreover, we find the lowest energy level of maximum transmittance (T ≈ 1), strong-reflectance width, absorption width, and saturation threshold energy (∼9.6 eV) of the effective number of valence electrons. Our result emphasizes the importance of the doping treatment to the significant tuning of optical properties of Hf1-xZrxO2 system. This study presents the essential properties to guide future experiments to develop novel optical devices.[/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]Defect formation energies,Density-functional study,Generalized gradient approximations,Hr0.5Zr0.5O2,Lowest energy level,Optical dichroism,plasmonic states,Valence electron[/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]generalized gradient approximation,Hr0.5Zr0.5O2,optical properties,plasmonic states[/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 thanks to 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.[/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/aad88c[/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]