Characterization of electronic structure, magnetism, and electric field manipulation in non-metal doped monolayer 1T-HfS2

Abstract

We have explored the influence of low-concentration doping with various non-metallic elements on the chemical bonding characteristics, electronic structure, and magnetism of monolayer 1T-HfS2 using the first-principles method based on density functional theory. The investigations revealed that the formation energy of the doping systems is influenced by the atomic number of the dopant atoms, diminishing as dopant atoms move further away from S in the periodic table. The hybridization between dopant atoms and neighboring Hf atoms resulted in spin splitting near the Fermi level, leading to the emergence of magnetism in the B and C doping systems. Furthermore, the introduction of an externally applied weak electric field, while not altering the fundamental characteristics of the system, allowed for fine-tuning of the band gap and magnetism. This study has revealed the impact of different types of doping atoms and external weak electric fields on the electronic properties of monolayer 1T-HfS2 material.