Unveiling the strain induced electronic optical and thermoelectric properties of monolayer SMoSiN₂ and SeMoSiN₂

For technological applications, a noteworthy attention has been gain by Janus layered materials for their distinctive structure and properties. A comprehensive investigation is performed to calculate the electronic, optical and thermoelectric response, using density functional theory, for monolayer SMoSiN₂ and SeMoSiN₂. Indirect band gap semiconducting nature is evidenced in these monolayers. Variations in band values are observed with application strain. Studying optical properties, blue and red shift are observed with the applications of compressive and tensile strain. Thermoelectric properties expose the productivity of SMoSiN₂ monolayer over SeMoSiN₂ in strain free condition. Biaxial tensile and compressional strain is applied to modify the thermoelectric properties of the understudy monolayers. The higher power factor of SMoSiN₂ and SeMoSiN₂ with compressional strain confirms that the thermoelectric efficiency of these materials can be affectively improved by applying strain. This work deepens the understanding of strain effects on Janus materials by providing detailed insights into their electronic, optical, and thermoelectric properties. These findings offer a foundation for designing next-generation materials with tailored properties for applications in thermoelectric devices, and optoelectronic technologies.