Prediction of mechanical, electronic and optical properties of monolayer 1T Si-dichalcogenides via first-principles theory

This study utilizes first-principles calculations to predict the mechanical, electronic, and optical properties of 1 T Si-dichalcogenides (SiX2; X = S, Se, and Te). The results of dynamic and static stability calculations demonstrate the high stability of all three structure. Due to their mechanical flexibility, 1 T- SiX2 structures can undergo strain quite well compared to other 2D structures. Furthermore, we employ a hybrid functional method to investigate the materials' energy band structures and electronic configuration. Our findings indicate that while 1 T-SiS2 and 1 T-SiSe2 structures are semiconductors and their electronic properties can be controlled through mechanical strain, while 1 T-SiTe2 expresses as a metallic material at all states. The high absorption light coefficient of 1 TSiX2 indicates polarization in the ultraviolet and sensitivity under strain, revealing the potential for application in nanoelectronics and optical devices. Overall, the study enhances our understanding of the properties of 1 TSnX2 structures and highlights their potential for future technological applications.