Structural, Electronic and Magnetic Properties of Defected Water Adsorbed Single-Layer MoS2

Authors

  • Hari Krishna Neupane Department of Physics, Amrit Campus, Tribhuvan University, Kathmandu, Central Department of Physics, Tribhuvan University, Kathmandu
  • Narayan Prasad Adhikari Central Department of Physics, Tribhuvan University, Kathmandu

DOI:

https://doi.org/10.3126/jist.v26i1.37817

Keywords:

DFT, Magnetic moment, Spins, Vacancy defects, Water adsorbed MoS2

Abstract

Water adsorbed in MoS2 (wad-MoS2), 1S atom vacancy defect in wad-MoS2 (1S-wad-MoS2), 2S atoms vacancy defects in wad-MoS2 (2S-wad-MoS2), and 1Mo atom vacancy defect in wad-MoS2 (Mo-wad-MoS2) materials were constructed, and their structural, electronic, and magnetic properties were studied by spin-polarized density functional theory (DFT) based first-principles calculations. The wad-MoS2, 1S-wad-MoS2, 2S-wad-MoS2, and Mo-wad-MoS2 materials were found stable. From band structure calculations, wad-MoS2, 1S-wad-MoS2 and 2S-wad-MoS2 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-wad-MoS2 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 wad-MoS2, 1S-wad-MoS2, and 2S-wad-MoS2 are non-magnetic materials, while Mo-wad-MoS2 is a magnetic material. The total magnetic moment of Mo-wad-MoS2 has a value of 2.66 µB/cell, due to the arrangement of unpaired up-spin and down-spin of electrons in 3s & 3p orbitals of S atoms; and 4p, 4d & 5s orbitals of Mo atoms in the material.

Downloads

Download data is not yet available.
Abstract
102
pdf
123

Downloads

Published

2021-06-17

How to Cite

Neupane, H. K., & Adhikari, N. P. (2021). Structural, Electronic and Magnetic Properties of Defected Water Adsorbed Single-Layer MoS2. Journal of Institute of Science and Technology, 26(1), 43–50. https://doi.org/10.3126/jist.v26i1.37817

Issue

Section

Research Article