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ABSTRACT Two‐dimensional materials have garnered significant interest due to their exceptional physical and chemical properties, making them promising candidates for diverse technological applications. In this study, we conduct a rigorous investigation of the structural, dynamical, mechanical, electronic, optical, and thermoelectric properties of the 1T‐RbTe monolayer using first‐principles calculations based on density functional theory (DFT). Structural optimization and phonon dispersion analysis confirm the dynamic stability of the monolayer. The electronic band structure reveals an indirect semiconducting band gap of 1.86 eV, calculated using the hybrid HSE06 functional, ensuring accurate band gap prediction. The optical properties are analyzed through the complex dielectric function, revealing strong absorption in the visible and ultraviolet regions, with the absorption coefficient reaching values of cm and cm, respectively, thereby indicating suitability for optoelectronic applications. Thermoelectric performance is evaluated by calculating key parameters, including the Seebeck coefficient, electrical conductivity, thermal conductivity, and figure of merit. The electronic figure of merit reaches a value of 0.72 at 300 K and increases up to 0.86 at 1000 K, indicating a strong potential for efficient conversion of thermal energy into electricity. Which demonstrates significant potential for efficient thermoelectric energy conversion. These comprehensive findings establish 1T‐RbTe as an auspicious material for integration into optoelectronic and thermoelectric devices.
Adadi et al. (Wed,) studied this question.