Trivacancy and Stone-Wales defected silicene for adsorption of small gas molecules

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Original languageEnglish
Pages (from-to)276-283
Journal / PublicationComputational Materials Science
Online published7 Aug 2018
Publication statusPublished - Nov 2018


The adsorption characteristics of small gas molecules (CO2, CO, H2O, N2, NO, NH3, NO2 and O2) on trivacancy and Stone-Wales defected silicene were investigated by density functional theory calculations. The results reveal that CO, H2O and N2 are absorbed on trivacancy silicene in a physical way via van der Waals forces, whereas CO2, NO, NH3, NO2 and O2 are chemisorbed on trivancancy silicene via strong covalent (SisbndN or SisbndO) bonds. For Stone-Wales defected silicene, N2, H2O and CO2 are physisorbed whereas CO, O2, NO, NH3, and NO2 are chemisorbed. The chemisorption of gas molecules on trivancancy and Stone-Wales defected silicene widens the band gap. In particular, the NO2 chemisorption on trivacancy or Stone-Wales defective silicene shows significant hole doping. Additionally, O2 is found to be readily decomposed into two O atoms on trivacancy silicene due to the small energy barrier and large exothermic reaction heat. Our work offers a possible method to regulate the electronic properties of silicene for applications at the nanoscale.

Research Area(s)

  • Bandgap, DFT, Silicene, Stone-Wales, Trivancancy