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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: | https://doi.org/10.1088/2053-1591/ab5d71 |
Appears in Collections: | ARTICLE/BOOK PUBLICATION |
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Structural and electronic properties of chemically functionalized SnC monolayer A first principles study.pdf | 1.67 MB | Adobe PDF | View/Open |
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