Print Email Facebook Twitter The effects of graphene stacking on the performance of methane sensor Title The effects of graphene stacking on the performance of methane sensor: A first-principles study on the adsorption, band gap and doping of graphene Author Yang, Ning (Guilin University of Electronic Technology) Yang, Daoguo (Guilin University of Electronic Technology) Zhang, Kouchi (TU Delft Electronic Components, Technology and Materials; Guilin University of Electronic Technology) Chen, Liangbiao (Lamar University) Liu, Dongjing (Guilin University of Electronic Technology) Cai, Miao (Guilin University of Electronic Technology) Fan, Xuejun (Lamar University) Date 2018 Abstract 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. Subject AdsorptionDopingElectronic performanceFirst-principles theoryGraphene stackingMethane sensor To reference this document use: http://resolver.tudelft.nl/uuid:66ab4ea4-2b2d-48f2-a83a-fc11c61c66c1 DOI https://doi.org/10.3390/s18020422 ISSN 1424-8220 Source Sensors, 18 (2), 1+13 Part of collection Institutional Repository Document type journal article Rights © 2018 Ning Yang, Daoguo Yang, Kouchi Zhang, Liangbiao Chen, Dongjing Liu, Miao Cai, Xuejun Fan Files PDF sensors_18_00422.pdf 1.68 MB Close viewer /islandora/object/uuid:66ab4ea4-2b2d-48f2-a83a-fc11c61c66c1/datastream/OBJ/view