Enhanced Electronic and Magnetic Properties of N2O Gas Adsorbed Mn-Doped MoSe2 Monolayer

This article presents the electronic (magnetic) properties of Mn-doped MoSe 2 monolayer (Mn-MoSe 2 ) and nitrous oxide (N 2 O) adsorbed Mn-doped MoSe 2 monolayer (N 2 O/Mn-MoSe 2 ) utilizing the first principle calculations based on density functional theory (DFT). The adsorption energy and magnetic moment are significantly enhanced in the doped system compared to the pristine MoSe 2 monolayer (ML). The impact of adsorption of the gas molecule on {d} -electrons and bond length of the doped system is investigated. The smaller formation energy (−6.62 eV) indicates the stability of the doped configuration. Likewise, the dilute magnetic semiconductor is revealed from the Mn-MoSe 2 and N 2 O/Mn-MoSe 2 based on the band structure calculations. Moreover, modulated bandgap resulted in changed conductivity by a factor of 0.783 (Mn-MoSe 2 ) to 0.622 (N 2 O/Mn-MoSe 2 ), respectively. Furthermore, to estimate the magnetic stability, magnetic anisotropic energy (MAE) is extracted for the doped system. Thus, the resulting negative value of MAE shows that both Mn-MoSe 2 (N 2 O/Mn-MoSe 2 ) are favorable for in-plane magnetization. Furthermore, Curie temperature ( {T}_{c} ) and magnetic exchange coupling ( {J} ) have been calculated to indicate the robust ferromagnetism in both doped and adsorbed Mn-MoSe 2 ML. Moreover, the interaction between the adsorbed N 2 O gas and the doped ML is verified through the calculation of orbital overlapping, respectively, from the density of states (DOS).