Download PDFOpen PDF in browserStrain Effects on Electronic and Optical Properties of Monolayer Mo-DichalcogenidesEasyChair Preprint 39766 pages•Date: July 30, 2020AbstractUsing first-principles calculations, we investigate mechanical, electronic, and optical properties of monolayer MoX2 (X = S, Se, and Te) under biaxial tensile strain. The obtained results indicate that MoS2 shows the highest stiffness and ideal strength among MoX2. In unstrain cases, MoS2 is an indirect-gap semiconductor, while MoSe2 and MoTe2 are direct-gap semiconductors. The energy band-gaps of MoX2 decrease with the increasing of the biaxial tensile strain. Furthermore, the biaxial tensile strain effectively modulates the optical absorption of MoX2. Our calculated results provide useful information for applications in nano-electromechanical, optoelectronic, and photocatalytic devices based on MoX2. Keyphrases: Optical absorption, density functional theory, ideal strength, transition metal dichalcogenides
|