External electric field impact on electronic properties of CO₂-adsorbed 2D MoSe₂ monolayer

Abstract

This study concentrates on the CO₂ capture ability of 2D MoSe₂ monolayer by first principle calculations. CO₂ capture is important to study the reduction of CO₂ to hydrogen (green fuel). In this study, at first, the capture of CO₂ is expressed in terms of adsorption energy (E_ads) and its variation by applying an external electric field is analysed. The adsorption energy is first decreased and then increased with the increase of the electric field from −2 to +2 eV$/$Å. Secondly, the impact of the electric field on the dipole moment is observed. Interestingly, the magnitude of the dipole moment shifts from negative to 0 and further to positive (a.u.) by the application of the external electric field from −2 to +2 eV$/$Å. Also, the applied electric field shows a significant impact on the charge capacity of the CO₂-adsorbed MoSe₂ monolayer. Later, the enhanced electronic conductivity is in alignment with the shift from semiconducting to metallic nature. Lastly, the de-capture property of MoSe₂ monolayer towards CO₂ gas molecule is estimated using recovery time (τ). Here, the external electric field eases the de-capture of CO₂ gas molecules with minimum time for 2 eV$/$Å and stiffer for 0 eV$/$Å electric field relatively.