TY - JOUR
T1 - The effects of graphene stacking on the performance of methane sensor
T2 - A first-principles study on the adsorption, band gap and doping of graphene
AU - Yang, Ning
AU - Yang, Daoguo
AU - Zhang, Guoqi
AU - Chen, Liangbiao
AU - Liu, Dongjing
AU - Cai, Miao
AU - Fan, Xuejun
PY - 2018
Y1 - 2018
N2 - The effects of graphene stacking are investigated by comparing the results of methane adsorption energy, electronic performance, and the doping feasibility of five dopants (i.e., B, N, Al, Si, and P) via first-principles theory. Both zigzag and armchair graphenes are considered. It is found that the zigzag graphene with Bernal stacking has the largest adsorption energy on methane, while the armchair graphene with Order stacking is opposite. In addition, both the Order and Bernal stacked graphenes possess a positive linear relationship between adsorption energy and layer number. Furthermore, they always have larger adsorption energy in zigzag graphene. For electronic properties, the results show that the stacking effects on band gap are significant, but it does not cause big changes to band structure and density of states. In the comparison of distance, the average interlamellar spacing of the Order stacked graphene is the largest. Moreover, the adsorption effect is the result of the interactions between graphene and methane combined with the change of graphene’s structure. Lastly, the armchair graphene with Order stacking possesses the lowest formation energy in these five dopants. It could be the best choice for doping to improve the methane adsorption.
AB - The effects of graphene stacking are investigated by comparing the results of methane adsorption energy, electronic performance, and the doping feasibility of five dopants (i.e., B, N, Al, Si, and P) via first-principles theory. Both zigzag and armchair graphenes are considered. It is found that the zigzag graphene with Bernal stacking has the largest adsorption energy on methane, while the armchair graphene with Order stacking is opposite. In addition, both the Order and Bernal stacked graphenes possess a positive linear relationship between adsorption energy and layer number. Furthermore, they always have larger adsorption energy in zigzag graphene. For electronic properties, the results show that the stacking effects on band gap are significant, but it does not cause big changes to band structure and density of states. In the comparison of distance, the average interlamellar spacing of the Order stacked graphene is the largest. Moreover, the adsorption effect is the result of the interactions between graphene and methane combined with the change of graphene’s structure. Lastly, the armchair graphene with Order stacking possesses the lowest formation energy in these five dopants. It could be the best choice for doping to improve the methane adsorption.
KW - Adsorption
KW - Doping
KW - Electronic performance
KW - First-principles theory
KW - Graphene stacking
KW - Methane sensor
UR - http://resolver.tudelft.nl/uuid:66ab4ea4-2b2d-48f2-a83a-fc11c61c66c1
UR - http://www.scopus.com/inward/record.url?scp=85041511440&partnerID=8YFLogxK
U2 - 10.3390/s18020422
DO - 10.3390/s18020422
M3 - Article
AN - SCOPUS:85041511440
SN - 1424-8220
VL - 18
SP - 1+13
JO - Sensors
JF - Sensors
IS - 2
M1 - 422
ER -