Unveiling the Role of Electronic, Vibrational, and Optical Features of the 1T′ WSe2 Monolayer

Understanding the optoelectronic profile and chemical stability of transition-metal dichalcogenides (TMDs) is crucial for advancing two-dimensional (2D) material applications, particularly in electronics, optoelectronics, and energy devices. Here, we investigate the structural, electronic, optical, and excitonic properties of the 1T′ WSe2 monolayer. Phonon dispersion analysis confirmed the thermodynamic stability of this system. The 1T′ WSe2 monolayer exhibits a small electronic band gap of 0.17 eV, and its linear optical response suggests the potential use as a polarizing filter due to its strong reflectivity at ŷ light polarization. Unlike the 1T′ MoS2 system, 1T′ WSe2 does not show an excitonic insulator phase. Instead, its exciton binding energy of 150 meV is consistent with values expected for 2D materials. This distinction underscores the unique electronic and optical properties of 1T′ WSe2, positioning it as a promising candidate for advanced technological applications such as flexible electronics, photodetectors, and quantum computing. By exploring these properties, we can unlock the full potential of TMDs in creating innovative high-performance devices.