TY - JOUR AU - Neupane, Hari Krishna AU - Adhikari, Narayan Prasad PY - 2021/06/17 Y2 - 2024/03/29 TI - Structural, Electronic and Magnetic Properties of Defected Water Adsorbed Single-Layer MoS2 JF - Journal of Institute of Science and Technology JA - J. Inst. Sci. Tech. VL - 26 IS - 1 SE - Research Articles DO - 10.3126/jist.v26i1.37817 UR - https://www.nepjol.info/index.php/JIST/article/view/37817 SP - 43-50 AB - <p>Water adsorbed in MoS<sub>2</sub> (w<sub>ad</sub>-MoS<sub>2</sub>), 1S atom vacancy defect in w<sub>ad</sub>-MoS<sub>2 </sub>(1S-w<sub>ad</sub>-MoS<sub>2</sub>), 2S atoms vacancy defects in w<sub>ad</sub>-MoS<sub>2</sub> (2S-w<sub>ad</sub>-MoS<sub>2</sub>), and 1Mo atom vacancy defect in w<sub>ad</sub>-MoS<sub>2</sub> (Mo-w<sub>ad</sub>-MoS<sub>2</sub>) materials were constructed, and their structural, electronic, and magnetic properties were studied by spin-polarized density functional theory (DFT) based first-principles calculations. The w<sub>ad</sub>-MoS<sub>2</sub>, 1S-w<sub>ad</sub>-MoS<sub>2</sub>, 2S-w<sub>ad</sub>-MoS<sub>2,</sub> and Mo-w<sub>ad</sub>-MoS<sub>2</sub> materials were found stable. From band structure calculations, w<sub>ad</sub>-MoS<sub>2</sub>, 1S-w<sub>ad</sub>-MoS<sub>2</sub> and 2S-w<sub>ad</sub>-MoS<sub>2</sub> materials open energy bandgap of values 1.19 eV, 0.65 eV and 0.38 eV respectively. Also, it was found that the conductivity strength of the material increases with an increase in the concentration of S atom vacancy defects in the structure. On the other hand, the Mo-w<sub>ad</sub>-MoS<sub>2</sub> material has metallic properties because energy bands of electrons crossed the Fermi energy level in the band structure. For the investigation of magnetic properties, the density of states (DoS) and partial density of states (PDoS) calculations were used and found that w<sub>ad</sub>-MoS<sub>2</sub>, 1S-w<sub>ad</sub>-MoS<sub>2</sub>, and 2S-w<sub>ad</sub>-MoS<sub>2 </sub>are non-magnetic materials, while Mo-w<sub>ad</sub>-MoS<sub>2 </sub>is a magnetic material. The total magnetic moment of Mo-w<sub>ad</sub>-MoS<sub>2</sub> has a value of 2.66 ยต<sub>B</sub>/cell, due to the arrangement of unpaired up-spin and down-spin of electrons in 3s &amp; 3p orbitals of S atoms; and 4p, 4d &amp; 5s orbitals of Mo atoms in the material.</p> ER -