Structural and electronic properties of chemically functionalized SnC monolayer: a first principles study

• Published in: Materials research express Vol. 7; no. 1; pp. 15013 - 15020
• Main Authors: Hoat, D M, Naseri, Mosayeb, Ponce-Péreze, R, Hieu, Nguyen N, Rivas-Silva, J F, Vu, Tuan V, Tong, Hien D, Cocoletzi, Gregorio H
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 01.01.2020
• Subjects: chemical functionalization; Electronic properties; Electronic structure; Energy gap; First principles; first-principles study; Halogenation; Mathematical analysis; Metallizing; Monolayers; Planar structures; SnC monolayer; structural properties; Two dimensional materials
• ISSN: 2053-1591; 2053-1591
• DOI: 10.1088/2053-1591/ab5d71

We investigate the chemical functionalization effect on the structural and electronic properties of SnC monolayer using first-principles calculations. Specifically, the chlorinated-, fluorinated- and Janus-functionalized 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 full-halogenation 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.