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The Modifications of Electronic and Optical Properties of Bulk Molybdenum Disulfide by Oxygen Substitution
Charvia L.a, Muhammady S.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]© 2019 IOP Publishing Ltd. All rights reserved.We study the electronic and optical properties of bulk MoS2 and MoSO systems using the plane-wave method within the generalized gradient approximation. The structural properties show that the O substitution at S sites tunes the z-axis Wyckoff positions of all atoms and the bond angles. The electronic band structures show that the substitution tunes the conduction band minimum at 0.8 Σ to M and significantly promotes more localized valence states compared to that of MoS2 system. The localization, mainly applying to Mo 4d and S 3p states, is more pronounced above -4 eV. Below -4 eV, O 2p states are dominant indicating that they are more stable than S 3p states. However, the substitution slightly increases the indirect and direct (K → K) bandgap of MoS2 system. From the optical properties, both systems show the strong optical dichroism. By means of the substitution, the σ1 width significantly enhances, while the plasmonic-state energy levels decrease. Our result emphasizes that the O substitution significantly tunes the electronic and optical properties of bulk MoS2 system.[/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]Conduction-band minimum,Electronic and optical properties,Electronic band structure,Generalized gradient approximations,Molybdenum disulfide,Optical dichroism,Plane wave methods,Wyckoff positions[/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 and Riset ITB 2019 research program.[/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/10.1088/1757-899X/599/1/012001[/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]