Insights into Ag2Mo3SeO12 for photovoltaic and optoelectronic applications: A theoretical exploration of its structural, electronic, and thermoelectric behavior

The theoretical investigation of the newly discovered quadruple perovskite Ag₂Mo₃SeO was conducted using density functional theory (DFT) with the generalized gradient approximation (GGA-PBE) for the structural properties. This study examined the compound's structural, electronic, optical, and thermoelectric properties, utilizing the Tran Blaha modified Becke-Johnson exchange potential (mBJ) for accurate band gap measurement to overcome the bandgap underestimation by GGA-PBE. The stable structure was confirmed through energy-volume optimization and fitted with the Birch-Murnaghan equation of state, using PBE-GGA exchange correlation functional. The findings revealed a band structure with direct transition under the TB-mBJ approach with an energy gap of 1.45 eV. Detailed analyses were conducted, including the density of states and charge density distribution maps. Various optical parameters such as the dielectric function, absorption coefficient, refractive index, and reflectivity were computed, with the static dielectric constant measured at 6.3. Notably, a significant evolution of the absorption coefficient in the visible region highlights the potential of Ag₂Mo₃SeO₁₂ for solar cell and optoelectronic applications. These results pave the way for new photovoltaic material designs. Furthermore, the material demonstrates promising thermoelectric properties with an appropriate figure of merit, Seebeck coefficient, and electrical and thermal conductivity evolution under different temperature conditions, indicating its potential for photovoltaic and optoelectronic applications.