Tuning the Electronic and Magnetic Properties of Phosphorene by Vacancies and Adatoms

Title
Tuning the Electronic and Magnetic Properties of Phosphorene by Vacancies and Adatoms
Authors
Pooja SrivastavaKailash Pati Shiva Sankar Hembram히로시 미즈세키이광렬한상수김승철
Keywords
Density functional theory; Phosphorene; Electronic structure; Magnetic property; Vacancy; Adatom
Issue Date
2015-03
Publisher
The Journal of Physical Chemistry C
Citation
VOL 119, NO 12, 6530-6538
Abstract
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.
URI
http://pubs.kist.re.kr/handle/201004/49526
ISSN
19327447
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