Open AccessStructural and electronic properties of hydrogenated bilayer silicene
Author(s) -
Gao Tan-Hua
Publication year - 2015
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.64.076801
Subject(s) - silicene , bilayer , band gap , density functional theory , materials science , hybrid functional , semimetal , condensed matter physics , semiconductor , electronic band structure , direct and indirect band gaps , optoelectronics , computational chemistry , physics , silicon , chemistry , biochemistry , membrane
Using the density functional theory (DFT) with both the generalized gradient approximation (GGA) and HSE06 hybrid functional calculation, we have investigated the structural and electronic properties of hydrogenated bilayer silicene. Results show that the hydrogenated bilayer silicene may have three configurations: AA-chair-like, AB-chair-like and AA-boat-like forms; after hydrogenation the material properties change from zero band gap semimetal into an indirect band gap semiconductor with forbidden band widths of 1.208, 1.437, and 1.111 eV. We have performed a hybrid HSB06 functional calculation and the correction for the band gaps: 1.595, 1.785, and 1.592 eV. Further analysis of the hydrogenated bilayer silicene with a strained band gap, the relationship between strain and the band gap can be continuously adjusted. Possible applications may be found in future nano-electronic devices.