Phase transition impact on electronic and optical properties of Fe-doped MoSe2 monolayer via N2O adsorption

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Electronic and optical properties of Fe-doped MoSe 2 monolayer with (without) N 2 O gas adsorption are reported in this paper. The impact of N 2 O gas adsorption on both the properties (electronic, optical) is significantly observed as compared to their pristine MoSe2 monolayer (ML) counterpart. The adsorption energy (Eads) is −0.40 eV for N 2 O/Fe-doped MoSe 2 ML followed by charge transfer of 8.00e for the electronic property. Similarly, for Fe-doping on MoSe 2 ML a phase transition from semiconducting to metallic (2H →1T) behavior, is displayed from the band structure analysis. Later, after N 2 O gas adsorption, semiconducting (2H) behavior is regained due to high electron affinity of Fe-atom, as analyzed from its band structure. Moreover, the work function is modulated from 5.73 eV for pristine MoSe 2 ML, to 4.12 eV for Fe–MoSe 2 ML and 4.06 eV for N 2 O/Fe-doped MoSe 2 ML post gas adsorption respectively. Further, the imaginary part (ε 2 ) of dielectric constant is shifted from 2.38 to 6.83 arbitrary unit (a.u.) from pristine to N 2 O/Fe-doped MoSe 2 ML, respectively. Noticeably, the refractive index is altered from 1.54 to 6.6 a.u. while absorption index is varied from 1.07 to 0.00 a.u. showing its potential ability to absorb light in the visible region. Lastly, this nature is again confirmed from orbital and molecular level interaction in total density of states plots. This increases its utility to be used for different photovoltaic applications such as photo detectors and display devices. • A novel N 2 O gas was chosen for study, that has not been reported on either MoSe 2 or MoS 2 monolayers. • Doping of Fe-atom remarkably improves the electronic and optical properties than the other reported doped (Pd, Ag, Co) systems on MoSe 2 monolayer for gas sensing. • There is phase transition observed and analyzed for both Fe-doped MoSe 2 monolayer and N 2 O/Fe–MoSe 2 ML.