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VGU RESEARCH REPOSITORY


Please use this identifier to cite or link to this item: https://epub.vgu.edu.vn/handle/dlibvgu/110
Title: Structural and electronic properties of chemically functionalized SnC monolayer: A first principles study
Authors: Hoat Do Minh 
Mosayeb Naseri 
Tong Duy Hien 
Keywords: First-principles study;SnC monolayer;Chemical functionalization;Structural properties;Electronic structure
Issue Date: 2019
Publisher: IOPScience
Series/Report no.: Materials research express;Accepted
Abstract: 
We investigate the chemical functionalization effect on the structural and electronic properties of SnC monolayer using first-principles calculations. Specifically, the chlorinated-, fluorinated- and Janusfunctionalized monolayers are considered. Based on our calculations, the pristine SnC monolayer is dynamically stable with a planar structure. Its electronic band gap calculated with the HSE06 hybrid functional is 2.371 eV. The inclusion of halogen atoms(F and Cl) destroys the planarity and transforms the hybridization from sp2 to sp3. The half-halogenation induces the metallization of the
SnC monolayer, while the indirect-to-direct band gap transition can be reached by means of the fullhalogenation and Janus-functionalization. Results show that the pristine SnC monolayer electronic structure can be effectively modulated by the chemical functionalization. Therefore, we hope that results presented herein can be of good reference for the SnC monolayer practical applications as well as other 2D materials.
Index & Ranking: SCIE(Q2)
URI(1): http://epub.vgu.edu.vn/handle/dlibvgu/110
DOI: 10.1088/2053-1591/ab5d71
Appears in Collections:ARTICLE/BOOK PUBLICATION

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