TY - JOUR
T1 - AB-stacked bilayer graphene zigzag nanoribbons
T2 - sensors for interlayer single molecule detection
AU - Gonzalez-Cisneros, Alejandro
AU - Castillo-Alvarado, Fray de Landa
AU - Ortiz-Lopez, Jaime
N1 - Publisher Copyright:
© 2019, Springer Nature B.V.
PY - 2019/9/1
Y1 - 2019/9/1
N2 - A device is proposed consisting of a bilayer zigzag graphene nanoribbon (ZGNR) in AB stacking and β edge alignment to detect the presence of simple molecules in its interlayer space. Interlayer molecule detection is accomplished through analysis of the I-V characteristics of the device. Ab initio simulation is performed by applying spin-unpolarized density functional theory (DFT) and non-equilibrium Green’s function methods (NEGF) to the proposed model system. For interlayer molecule detection with improved sensitivity, we propose as model system a couple of AB-stacked ZGNR nanoribbons which are known to present edge states and edge magnetism at zero bias. For interlayer single molecules, we try CO, CO2, and H2O. Interlayer molecules induce local deformations into the ZGNR structure specific to each species and get efficiently trapped in the interlayer space experiencing subtle structural distortions under applied bias. I-V characteristics are fingerprints of molecules in the interlayer space displayed through negative differential resistance (NDR) phenomena and asymmetric behavior with respect to the sign of applied bias. The appearance of NDR can be understood in terms of the Landauer-Büttiker formalism. NDR in our device may be characterized as a rather weak and sharp one with a moderate peak current density. [Figure not available: see fulltext.]
AB - A device is proposed consisting of a bilayer zigzag graphene nanoribbon (ZGNR) in AB stacking and β edge alignment to detect the presence of simple molecules in its interlayer space. Interlayer molecule detection is accomplished through analysis of the I-V characteristics of the device. Ab initio simulation is performed by applying spin-unpolarized density functional theory (DFT) and non-equilibrium Green’s function methods (NEGF) to the proposed model system. For interlayer molecule detection with improved sensitivity, we propose as model system a couple of AB-stacked ZGNR nanoribbons which are known to present edge states and edge magnetism at zero bias. For interlayer single molecules, we try CO, CO2, and H2O. Interlayer molecules induce local deformations into the ZGNR structure specific to each species and get efficiently trapped in the interlayer space experiencing subtle structural distortions under applied bias. I-V characteristics are fingerprints of molecules in the interlayer space displayed through negative differential resistance (NDR) phenomena and asymmetric behavior with respect to the sign of applied bias. The appearance of NDR can be understood in terms of the Landauer-Büttiker formalism. NDR in our device may be characterized as a rather weak and sharp one with a moderate peak current density. [Figure not available: see fulltext.]
KW - Bilayer graphene nanoribbons
KW - DFT
KW - Landauer-Büttiker formalism
KW - NEGF
KW - Negative differential resistance
UR - http://www.scopus.com/inward/record.url?scp=85071606034&partnerID=8YFLogxK
U2 - 10.1007/s11051-019-4644-9
DO - 10.1007/s11051-019-4644-9
M3 - Artículo
AN - SCOPUS:85071606034
SN - 1388-0764
VL - 21
JO - Journal of Nanoparticle Research
JF - Journal of Nanoparticle Research
IS - 9
M1 - 197
ER -