Supplementary Information for
Graphene nanopore field effect transistors
Wanzhi Qiu, and Efstratios Skafidas
S1. GNP structures for evaluating the effect of pore length
Figs. S1 – S3 show the structures of optimized passivated GNPs with three pore lengths,
where the carbon and hydrogen atoms are colored silver and white, respectively. The
geometry optimization was achieved by relaxing the atom coordinates so that the forces on
individual atoms are minimized to be smaller than 0.05 eV/Å, using the DFT implementation
of the commercial package Atomistix ToolKit (ATK) from QuantumWise. Fixed GNP
parameters are M = 14 (i.e., ribbon length L = 5.8 nm), N = 17 (i.e., ribbon width W = 2.0
nm), Np = 7 (i.e., pore width Wp = 0.7 nm).
FIG. S1. Structure of
GNP with ribbon length L = 5.8 nm, ribbon width W = 2.0 nm, pore
width Wp = 0.7 nm, and pore length Lp = 1.1 nm.
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FIG. S2. Structure of
GNP with ribbon length L = 5.8 nm, ribbon width W = 2.0 nm, pore
width Wp = 0.7 nm, and pore length Lp = 1.6 nm.
FIG. S3. Structure of
GNP with ribbon length L = 5.8 nm, ribbon width W = 2.0 nm, pore
width Wp = 0.7 nm, and pore length Lp = 2.0 nm.
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S2. Structures and transmission spectra for evaluating ribbon width effect
Figs. S5 – S6 show the structures of optimized passivated GNPs, where the carbon and
hydrogen atoms are colored silver and white, respectively. The geometry optimization was
achieved by relaxing the atom coordinates so that the forces on individual atoms are
minimized to be smaller than 0.05 eV/Å, using the DFT implementation of the commercial
package Atomistix ToolKit (ATK) from QuantumWise. Fixed GNP parameters are M = 14
(i.e., ribbon length L = 5.8 nm), Mp = 4 (i.e., pore length Lp = 1.6 nm), Np = 7 (i.e., pore
width Wp = 0.7 nm).
FIG. S4. Structure of GNP with ribbon length L = 5.8 nm, pore length Lp = 1.6 nm, pore
width Wp = 0.7 nm, and ribbon width W = 3.4 nm.
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FIG. S5. Structure of GNP with ribbon length L = 5.8 nm, pore length Lp = 1.6 nm, pore
width Wp = 0.7 nm, and ribbon width W = 4.9 nm.
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FIG. S6. Transmission spectra of the GNPs with different ribbon widths. The structures of
the GNPs are shown in Figs. S2, S5 and S6, respectively. N = 17, 29 and 41 correspond to
ribbon widths W = 2.0 nm, 3.4 nm and 4.9 nm, respectively.
S3. Structures and transmission spectra for evaluating pore width effect
Figs. S8 – S9 show the structures of optimized passivated GNPs, where the carbon and
hydrogen atoms are colored silver and white, respectively. The geometry optimization was
achieved by relaxing the atom coordinates so that the forces on individual atoms are
minimized to be smaller than 0.05 eV/Å, using the DFT implementation of the commercial
package Atomistix ToolKit (ATK) from QuantumWise. Fixed GNP parameters are M = 14
(i.e., ribbon length L = 5.8 nm), N = 41 (i.e., ribbon width W = 4.9 nm), Mp = 4 (i.e., pore
length Lp = 1.6 nm).
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FIG. S7. Structure of GNP with ribbon length L = 5.8 nm, ribbon width W = 4.9 nm, pore
length Lp = 1.6 nm, and pore width Wp = 2.2 nm.
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FIG. S8. Structure of GNP with ribbon length L = 5.8 nm, ribbon width W = 4.9 nm, pore
length Lp = 1.6 nm, and pore width Wp = 3.7 nm.
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FIG. S9. Transmission spectra of the GNPs with different pore widths. The structures of the
GNPs are shown in Figs. S6, S8 and S9, respectively. Np = 7, 19 and 31 correspond to pore
width Wp = 0.7 nm, 2.2 nm and 3.7 nm, respectively.
S4. Structures and transmission spectra of GNPs with vacancy defects
FIG. S10. Structure of
GNP_D1 that is created by introducing a vacancy defect on the left
pore-edge of the structure shown in FIG. S1.
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FIG. S11. Structure of GNP_D2
that is created by introducing vacancy defects on the top and
bottom pore-edges of the structure shown in FIG. S1.
FIG. S12. Structure of GNP_D3
that is created by drilling a circular pore in an armchair nano-
ribbon of width ~2.0 nm.
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FIG. S13. Transmission spectra of the perfect pore-edge GNP_PER (shown in FIG. 1) and
GNPs with edge defects (shown in FIGs S10 – S12).
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