Premium
Hydrogenated Graphene and Hydrogenated Silicene: Computational Insights
Author(s) -
Nguyen ManhThuong,
Phong Pham Nam,
Tuyen Nguyen Duc
Publication year - 2015
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402902
Subject(s) - silicene , graphane , graphene , materials science , nucleation , density functional theory , chemical physics , hydrogen , nanotechnology , phosphorene , electronic structure , computational chemistry , chemistry , organic chemistry
Abstract Density functional calculations are performed to study the energetic, structural, and electronic properties of graphene and silicene functionalized with hydrogen. Our calculations predict that H atoms bind much more strongly to silicene than to graphene. The adsorbed H atoms tend to cooperatively stabilize each other leading to a two‐dimensional nucleation and growth mechanism. The different structural and electronic modifications induced by H in fully functionalized graphene and silicene (known as graphane and silicane) are also explained. Finally, the electronic properties of defective graphane with multiple hydrogen vacancies are investigated. Engineering the vacancies in graphane offers a way to modify the electronic properties of this material.