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

Authors
Srivastava, PoojaHembram, K. P. S. S.Mizuseki, HiroshiLee, Kwang-RyeolHan, Sang SooKim, Seungchul
Issue Date
2015-03-26
Publisher
American Chemical Society
Citation
The Journal of Physical Chemistry C, v.119, no.12, pp.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.
Keywords
TOTAL-ENERGY CALCULATIONS; BLACK PHOSPHORUS; STRAIN; MODULATION; DFT; TOTAL-ENERGY CALCULATIONS; BLACK PHOSPHORUS; STRAIN; MODULATION; DFT; Density functional theory; Phosphorene; Electronic structure; Magnetic property; Vacancy; Adatom
ISSN
1932-7447
URI
https://pubs.kist.re.kr/handle/201004/125641
DOI
10.1021/jp5110938
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KIST Article > 2015
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