Structural, electronic, vibrational, optical and thermoelectric properties of 1T-Na₂O monolayer via MD and DFT study

Abstract Density Functional Theory (DFT) was implemented to determine the physical properties of the 1T-Na 2 O monolayer with the aid of WIEN2k software. To determine the electronic property exchange correlation such as GGA and hybrid functionals were implemented. The electronic property studies unveiled the 1T-Na 2 O monolayer as a direct bandgap semiconductor that has band gap values of 1.68 eV and 2.75 eV with GGA and hybrid correlation functionals. The dynamical stability of the 1T-Na 2 O monolayer was established by harnessing Phonon dispersion analysis, while the thermal stability was established by harnessing the Ab-initio Molecular Dynamics (AIMD). The optical properties investigation revealed that the 1T-Na 2 O monolayer shows an excellent absorption coefficient in the UV region and has a potential application in optoelectronic applications. The 1T-Na 2 O monolayer shows promise for waste heat recovery systems due to its thermoelectric properties, with a figure of merit of 0.82 at 400 K. The effective masses of electrons and holes (charge carriers) are determined. The relative ratio was estimated to determine the recombination rate of charge carriers and was found to be limited.