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

Abstract

Water adsorbed in MoS₂ (w_ad-MoS₂), 1S atom vacancy defect in w_ad-MoS₂ (1S-w_ad-MoS₂), 2S atoms vacancy defects in w_ad-MoS₂ (2S-w_ad-MoS₂), and 1Mo atom vacancy defect in w_ad-MoS₂ (Mo-w_ad-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 w_ad-MoS₂, 1S-w_ad-MoS₂, 2S-w_ad-MoS_2, and Mo-w_ad-MoS₂ materials were found stable. From band structure calculations, w_ad-MoS₂, 1S-w_ad-MoS₂ and 2S-w_ad-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-w_ad-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 w_ad-MoS₂, 1S-w_ad-MoS₂, and 2S-w_ad-MoS₂ are non-magnetic materials, while Mo-w_ad-MoS₂ is a magnetic material. The total magnetic moment of Mo-w_ad-MoS₂ has a value of 2.66 µ_B/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.