First-principles studies on the effects of halogen adsorption on monolayer antimony


Yeoh, Keat Hoe and Yoon, Tiem Leong and Ong, Duu Sheng and Lim, Thong Leng and Zuntu Abdullahi, Yusuf (2017) First-principles studies on the effects of halogen adsorption on monolayer antimony. Physical Chemistry Chemical Physics, 19 (37). pp. 25786-25795. ISSN 1463-9076

Full text not available from this repository.


Using first-principles calculations, we carry out systematic studies on the electronic, magnetic and structural properties of halogenated β-phase antimonene. We consider two different levels of halogen adatom coverage i.e. Θ = 1/8 and Θ = 1/18. It is found that F, Cl and Br adatoms act as acceptors whereas the I adatom acts as a donor. For a high coverage of Θ = 1/8, halogenated β-phase antimonene exhibits metallic characteristics. With a lower coverage of Θ = 1/18, through the adsorption of F, Cl and Br the semiconducting unstrained antimonene becomes metallic. In contrast, I-adsorbed antimonene remains semiconducting but exhibits magnetic behavior. We further investigate the effects of bi-axial strain on the halogenated β-phase antimonene. It is found that bi-axial strain can only induce ferromagnetism on the halogenated antimonene at Θ = 1/18. However, the ferromagnetism is suppressed when the applied strain is high. We uncover that the emergence of strain-dependent magnetism is attributed to the presence of localized states in the bandgap resulting from collective effects of bi-axial strain and the adsorption of halogen atoms.

Item Type: Article
Uncontrolled Keywords: Halogens
Subjects: Q Science > QE Geology
Divisions: Faculty of Engineering and Technology (FET)
Depositing User: Ms Suzilawati Abu Samah
Date Deposited: 30 Jul 2020 03:46
Last Modified: 30 Jul 2020 03:46


Downloads per month over past year

View ItemEdit (login required)