Open AccessHalogenated monolayer SnS: a first-principles studies
Author(s) -
Keat Hoe Yeoh,
Tiem Leong Yoon,
Rusi,
Duu Sheng Ong,
Thong Leng Lim
Publication year - 2019
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/625/1/012001
Subject(s) - monolayer , work function , atom (system on chip) , halogen , adsorption , chemistry , metal , crystallography , materials science , chemical physics , computational chemistry , nanotechnology , organic chemistry , alkyl , computer science , embedded system
The electronic and structural properties of a halogenated monolayer SnS is investigated by using first-principles calculations. The preferred adsorption sites for F, Cl and Br are found to be on top of the Sn atom while I atom prefers to adsorb on top of the SnS ring. All the halogenated monolayers SnS exhibit metallic behavior with charge transfer from the monolayer SnS to the halogen adatom. In the relaxed system, a larger halogen atom is located further away from the monolayer SnS which results in smaller charger transfer and thus weaker binding energy. Compared to the pristine monolayer SnS, the work function of the F, Cl or Br functionalized monolayer SnS is increased by 22 %, while for the case of I adsorption, the work function is further increased by 30%.