Cationic substitution, dynamical stability, thermal stability, electronic and thermoelectric properties in 2D dialkali metal monoxides via DFT and ML approach.

ABSTRACT: Using the WIEN2k software, Density Functional Theory (DFT) was applied to analyse the impact of cationic substitution on the physical features of the 1T-K₂O monolayer. Phonon dispersion analysis confirmed dynamical stability, Ab-initio Molecular Dynamics (AIMD) simulations validated thermal stability, and cohesive energy calculations ensured thermodynamic stability of 1T-K₂O. Based on the phonon studies, both 1T-KNaO and 1T-KRbO are dynamically unstable with a slightly visible imaginary frequency. Specifically, for electronic property assessment, generalized gradient approximation (GGA) and hybrid exchange-correlation functionals were utilized. This study unveiled the 1T-KXO (X = Na, K, Rb) monolayers as an indirect band gap semiconductor, for 1T-K₂O, 1T-KN

SUBMITTER: Chellaiya S 

PROVIDER: S-EPMC12304166 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature