The Modifications of Electronic and Optical Properties of Bulk Molybdenum Disulfide by Oxygen Substitution

Seminar Nasional Material 2018

Charvia, Louis^1 ; Muhammady, Shibghatullah^1 ; Darma, Yudi^1

Quantum Semiconductor and Devices Lab., Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung

40132, Indonesia^1

关键词: Conduction-band minimum;    Electronic and optical properties;    Electronic band structure;    Generalized gradient approximations;    Molybdenum disulfide;    Optical dichroism;    Plane wave methods;    Wyckoff positions;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/599/1/012001/pdf
DOI  :  10.1088/1757-899X/599/1/012001

来源: IOP

【 摘 要 】

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.