Tuning the Electronic and Magnetic Properties of Phosphorene by Vacancies and Adatoms
- Tuning the Electronic and Magnetic Properties of Phosphorene by Vacancies and Adatoms
- Pooja Srivastava; Kailash Pati Shiva Sankar Hembram; 히로시 미즈세키; 이광렬; 한상수; 김승철
- Density functional theory; Phosphorene; Electronic structure; Magnetic property; Vacancy; Adatom
- Issue Date
- The Journal of Physical Chemistry C
- VOL 119, NO 12, 6530-6538
- We report a density functional theory (DFT) study regarding the effects of atomic defects, such as vacancies and adatom adsorption, on the electronic and magnetic properties of phosphorene (a two-dimensional monolayer of black phosphorus). A monovacancy in the phosphorene creates an in-gap state in the band gap of pristine phosphorene and induces a magnetic moment, even though pristine phosphorene is nonmagnetic. In contrast, both planar and staggered divacancies do not change the magnetic properties of phosphorene, although a staggered divacancy creates states in the gap. Our DFT calculations also show that adsorption of nonmetallic
elements (C, N, and O) and transition metal elements (Fe, Co, and Ni) can change the magnetic properties of phosphorene with or without vacancies. For example, the nonmagnetic pristine
phosphorene becomes magnetic after the adsorption of N, Fe, or Co adatoms, and the magnetic phosphorene with a monovacancy becomes nonmagnetic after the adsorption of C, N, or Co
atoms. We also demonstrate that for O- or Fe-adsorbed monovacancy structure the electronic and magnetic properties are tunable via the control of charge on the phosphorene system. These results provide insight for achieving metal-free magnetism and a tunable band gap for various electronic and spintronic devices based on phosphorene.
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