Halogenated monolayer SnS: a first-principles studies


Yeoh, Keat Hoe and Yoon, Tiem Leong and Rusi, Rusi and Ong, Duu Sheng and Lim, Thong Leng (2019) Halogenated monolayer SnS: a first-principles studies. In: 2019 the 3rd International Conference on Materials Engineering and Nano Sciences (ICMENS 2019), 26–28 March 2019, Hiroshima, Japan.

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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%.

Item Type: Conference or Workshop Item (Paper)
Uncontrolled Keywords: Halogenation
Subjects: Q Science > QD Chemistry > QD241-441 Organic chemistry
Divisions: Faculty of Engineering (FOE)
Depositing User: Ms Rosnani Abd Wahab
Date Deposited: 07 Sep 2021 15:06
Last Modified: 07 Sep 2021 15:06
URII: http://shdl.mmu.edu.my/id/eprint/8761


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