Electronic and magnetic performance of MoS2 monolayer via Tc & Nb impurities defect and water adsorption

Abstract

This study examined the effect of Tc & Nb impurity atoms on MoS₂ (Tc-MoS₂ & Nb-MoS₂ ), and adsorption of water molecule on impurities defected MoS₂ (Tc-W-MoS₂ & Nb-W-MoS₂) material from first-principles calculations. By the estimation of their ground state energy and binding energy, they are stable 2D materials. From band structure and density of states (DoS) calculations, Tc & Nb
impurities affect the nature of pristine MoS₂. It is found that Tc-MoS₂ has n-type & Nb-MoS₂ has p-type semiconducting nature. Water interaction on Tc-MoS₂ & Nb-MoS₂ slightly changes the electronic properties and impacts the bandgap, which enhanced the electronic performance of material than that of pristine MoS₂. The magnetic properties of Tc-MoS₂, Nb-MoS₂, Tc-W-MoS₂, and Nb-W-MoS₂ are analyzed and found to exhibit an uneven distribution of up-spin and down-spin states of electrons in the orbital of atoms near the Fermi level. It reflects that they have magnetic  properties. The non-magnetic MoS₂ material changes in to weak magnetic defected-MoS₂ materials due to the presence of Tc, Nb and adsorbed water molecule. It means, impurity defects add to magnetic properties of pristine MoS₂. Magnetic properties on defected MoS₂ occurred due to the dominant contributions of spin states of 4d-orbital of Mo, Tc, Nb atoms, and 3p-orbital of S atoms in the structures. This study highlights the impact of Tc & Nb impurity atoms and adsorbed water molecule on impurities defected MoS₂. The studied materials have potential applications in the fields of catalysis, nanoelectronics, biomedicine, and magnetic sensors on the basis of their electronic and magnetic properties.