Effect on electronic and optical properties of Frenkel and Schottky defects in HfS2 monolayer

Abstract

In the present work, we have investigated structural, electronic and optical properties of Frenkel and Schottky defects in monolayer HfS2 using first principles calculations. We have observed that the possible changes in the electronic, optical properties such as dielectric function and optical absorption spectrum due to the modulating of electronic band gap. The electronic band gaps are 1.26 eV for pure monolayer HfS2, 0.28 eV for Frenkel defect and 1.49 eV for Schottky defect in monolayer HfS2. Our study suggests that the growth of ultra-high-quality monolayer hafnium disulphide appears a structural defect which is an effective approach to modify electronic and optical properties for opening an alternative way for future high-performance electronic devices, optoelectronic and spintronics applications.