First-principle study for influence of normal strain on the magnetic properties of nonmetal adsorbed WSe₂ monolayer

Abstract

In this work, the magnetic properties of the WSe₂ monolayer with different nonmetals (B, C, F, N, and O) are studied by the ab initio calculations. Different behavior shows up by applying the normal strain. Under the normal strain, the magnetism becomes tunable except for the B and O adatoms. Then, the magnetic coupling between two nonmetals has been checked. A transformation from ferromagnetic (FM) to nonmagnetic (NM) has been observed in two F-adsorbed systems, which could be explained by the p–p hybridization mechanism. Our results provide a theoretical reference for the adsorption on the WSe₂ surfaces.

Keywords:

• WSe2
• DFT calculations
• nonmetal
• magnetism
• strain

Additional information

Funding

The work is supported by the Discipline Project of Shanghai Polytechnic University (Grant No. XXKZD1605), the Foundation of Shanghai Polytechnic University (Grant No. EGD18XQD29) and the Natural Science Foundation of Shanghai (Grant No. 19ZR1419800). Our work is also supported by the Research Center of Resource Recycling Science and Engineering, Shanghai Polytechnic University, and Gaoyuan Discipline of Shanghai-Environmental Science and Engineering (Resource Recycling Science and Engineering).