Electrical, optical and mechanical properties of monolayer MoTe2 for applications in wearable optoelectronic devices

Abstract

Transition metal dichalcogenides (TMDs) have excellent optical and mechanical properties and have potential application value in wearable optoelectronic response devices. MoTe2, a representative material of TMDs, is studied by first-principles calculation in this paper. The results show that the MoTe2 monolayer has a direct band gap of 1.110eV, which has a strong light absorption capacity and can produce a high concentration of photogenerated charge carriers after light absorption. The material is soft and exhibits the unique mechanical properties of layered materials. The effects of biaxial strain and defects on the properties of the materials were analyzed. The results show that the biaxial compression strain can enhance the light absorption curve of the material, enhance the light absorption of the photogenerated carrier, and expand the range of its energy distribution. The tensile strain decreases the value of the photon absorption curve and decreases the range of energy distribution of photogenerated carriers. The Mo vacancy defect increases the absorption curve value in the low energy region and broadens the optical response range of the material. The two types of vacancy defects both induce a ‘discrete’ distribution of photogenerated carriers. The Mo vacancy significantly affects the elastic modulus and anisotropy properties of the material, resulting in the material changing from ductile to brittle. When Mo vacancy is added, the spatial distribution of the elastic modulus of the material also changes greatly. Therefore, MoTe2 has potential application in flexible optoelectronic devices, and its performance can be controlled by strains and defects.