Probing the Physical Attributes of Double Perovskites X2MoSeO6 (X = Na, Li) Through Advanced Computational Methods

Abstract

A first principles study is used to investigate the physical features of double perovskites oxides (DPOs) X2MoSeO6 (X = Na, Li) using PBEsol-GGA potential in CASTEP. Both materials are found to have stable cubic structure which is established by imaginary values of formation enthalpy (ΔH), and values in stability range of tolerance and octahedral factors. This calculated ΔH value is -6.13 eV for Na2MoSeO6 and − 6.39 eV for Li2MoSeO6. Their mechanical stability is validated through Born stability criteria. The semiconducting nature is seen for Li2MoSeO6 and Na2MoSeO6 with bandgap (Eg) values of 2.679 eV and 2.821 eV, correspondingly that make these DPOs optimal for renewable energy and photonic applications. Optical analysis reveals that both DPOs have optical absorption values of 125,571 cm− 1 at 6 eV Li2MoSeO6 for and 160,071 cm− 1 at 7.75 eV for Na2MoSeO6. Both have reflectivity (R) below 0.3, demonstrating their strong capability to absorb light within this wavelength range. These results establish Li2MoSeO6 and Na2MoSeO6 efficient materials for solar cells and optoelectronic uses.

Keywords Double perovskites oxide, Elastic properties, Elastic tensor analysis, Electronic properties, First principles