Strain Effects on Electronic and Optical Properties of Monolayer Mo-Dichalcogenides

EasyChair Preprint no. 3976

Abstract

Using 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: density functional theory, ideal strength, Optical absorption, transition metal dichalcogenides

@Booklet{EasyChair:3976,
  author = {Thanh Van Vuong and Thuy Dung Nguyen and Bach Le Xuan and Van Nguyen Duy and Loi Giap Van and Bao Hoang Van and Truong Do Wang and Hung Nguyen Tuan},
  title = {Strain Effects on Electronic and Optical Properties of Monolayer Mo-Dichalcogenides},
  howpublished = {EasyChair Preprint no. 3976},

  year = {EasyChair, 2020}}