bridge_configuration= meta-configured phenyl ring bridges
studied material
non-doped graphene nanoribbon
C
Studied Material
Also known as
cGNR
Variables
ribbon_type= armchair graphene nanoribbon
width_family= 7-13-AGNR-derived
studied material
nitrogen-doped graphene nanoribbon
C/N
Studied Material
Also known as
nGNR
Variables
ribbon_type= armchair graphene nanoribbon
width_family= 7-13-AGNR-derived
studied material
armchair graphene nanoribbon
C
Studied Material
Also known as
AGNR7-13-AGNR
Variables
ribbon_type= armchair graphene nanoribbon
studied material
Simulations
DFT
Density functional theory using PBE exchange-correlation functional, SIESTA, periodic geometries optimized until forces were below 0.01 eV Å−1; electrostatic gates modeled by fixed charges on a plane 10 Å away; atomic structure and cell parameters relaxed for each applied gate.SIESTA
Settings
basis setsingle-zeta
k point mesh51 x 15 x 1
energy shift Ry0.02
pseudopotentialsnorm-conserving Troullier-Martins
c parameter fixedtrue
exchange correlationPBE
vacuum padding angstrom50
real space mesh cutoff Ry400
gate plane distance angstrom10
Conditions
context:DFT optimization and electronic-structure parameterization for hNPG under electrostatic gating
Tight-binding parameterization from DFT pz orbitals followed by Green's-function transport calculations with TBtrans; large-scale devices built by replication of the unit cell; current injection modeled with a constant on-site broadening self-energy; current drained by semi-infinite hNPG electrodes and absorbing boundaries; bond transmissions computed at the Fermi level.SISLTBtrans
Settings
tb basispz orbitals of C and N
cpu time min10
Theoretical
Analytical coupled-mode model describing electron propagation in hNPG as coupled discrete differential equations; used to rationalize Talbot interference, spreading, and confinement trends.
Settings
phenomenonTalbot interference in coupled graphene nanoribbons
model classcoupled discrete differential equations
Conditions
context:analytical model for current propagation in hNPG derivatives
bridge_configuration= meta-configured phenyl ring bridges
studied material
non-doped graphene nanoribbon
C
Studied Material
Also known as
cGNR
Variables
ribbon_type= armchair graphene nanoribbon
width_family= 7-13-AGNR-derived
studied material
nitrogen-doped graphene nanoribbon
C/N
Studied Material
Also known as
nGNR
Variables
ribbon_type= armchair graphene nanoribbon
width_family= 7-13-AGNR-derived
studied material
armchair graphene nanoribbon
C
Studied Material
Also known as
AGNR7-13-AGNR
Variables
ribbon_type= armchair graphene nanoribbon
studied material
Simulations
DFT
Density functional theory using PBE exchange-correlation functional, SIESTA, periodic geometries optimized until forces were below 0.01 eV Å−1; electrostatic gates modeled by fixed charges on a plane 10 Å away; atomic structure and cell parameters relaxed for each applied gate.SIESTA
Settings
basis setsingle-zeta
k point mesh51 x 15 x 1
energy shift Ry0.02
pseudopotentialsnorm-conserving Troullier-Martins
c parameter fixedtrue
exchange correlationPBE
vacuum padding angstrom50
real space mesh cutoff Ry400
gate plane distance angstrom10
Conditions
context:DFT optimization and electronic-structure parameterization for hNPG under electrostatic gating
Tight-binding parameterization from DFT pz orbitals followed by Green's-function transport calculations with TBtrans; large-scale devices built by replication of the unit cell; current injection modeled with a constant on-site broadening self-energy; current drained by semi-infinite hNPG electrodes and absorbing boundaries; bond transmissions computed at the Fermi level.SISLTBtrans
Settings
tb basispz orbitals of C and N
cpu time min10
Theoretical
Analytical coupled-mode model describing electron propagation in hNPG as coupled discrete differential equations; used to rationalize Talbot interference, spreading, and confinement trends.
Settings
phenomenonTalbot interference in coupled graphene nanoribbons
model classcoupled discrete differential equations
Conditions
context:analytical model for current propagation in hNPG derivatives
bridge_configuration= meta-configured phenyl ring bridges
studied material
non-doped graphene nanoribbon
C
Studied Material
Also known as
cGNR
Variables
ribbon_type= armchair graphene nanoribbon
width_family= 7-13-AGNR-derived
studied material
nitrogen-doped graphene nanoribbon
C/N
Studied Material
Also known as
nGNR
Variables
ribbon_type= armchair graphene nanoribbon
width_family= 7-13-AGNR-derived
studied material
armchair graphene nanoribbon
C
Studied Material
Also known as
AGNR7-13-AGNR
Variables
ribbon_type= armchair graphene nanoribbon
studied material
Simulations
DFT
Density functional theory using PBE exchange-correlation functional, SIESTA, periodic geometries optimized until forces were below 0.01 eV Å−1; electrostatic gates modeled by fixed charges on a plane 10 Å away; atomic structure and cell parameters relaxed for each applied gate.SIESTA
Settings
basis setsingle-zeta
k point mesh51 x 15 x 1
energy shift Ry0.02
pseudopotentialsnorm-conserving Troullier-Martins
c parameter fixedtrue
exchange correlationPBE
vacuum padding angstrom50
real space mesh cutoff Ry400
gate plane distance angstrom10
Conditions
context:DFT optimization and electronic-structure parameterization for hNPG under electrostatic gating
Tight-binding parameterization from DFT pz orbitals followed by Green's-function transport calculations with TBtrans; large-scale devices built by replication of the unit cell; current injection modeled with a constant on-site broadening self-energy; current drained by semi-infinite hNPG electrodes and absorbing boundaries; bond transmissions computed at the Fermi level.SISLTBtrans
Settings
tb basispz orbitals of C and N
cpu time min10
Theoretical
Analytical coupled-mode model describing electron propagation in hNPG as coupled discrete differential equations; used to rationalize Talbot interference, spreading, and confinement trends.
Settings
phenomenonTalbot interference in coupled graphene nanoribbons
model classcoupled discrete differential equations
Conditions
context:analytical model for current propagation in hNPG derivatives
bridge_configuration= meta-configured phenyl ring bridges
studied material
non-doped graphene nanoribbon
C
Studied Material
Also known as
cGNR
Variables
ribbon_type= armchair graphene nanoribbon
width_family= 7-13-AGNR-derived
studied material
nitrogen-doped graphene nanoribbon
C/N
Studied Material
Also known as
nGNR
Variables
ribbon_type= armchair graphene nanoribbon
width_family= 7-13-AGNR-derived
studied material
armchair graphene nanoribbon
C
Studied Material
Also known as
AGNR7-13-AGNR
Variables
ribbon_type= armchair graphene nanoribbon
studied material
Simulations
DFT
Density functional theory using PBE exchange-correlation functional, SIESTA, periodic geometries optimized until forces were below 0.01 eV Å−1; electrostatic gates modeled by fixed charges on a plane 10 Å away; atomic structure and cell parameters relaxed for each applied gate.SIESTA
Settings
basis setsingle-zeta
k point mesh51 x 15 x 1
energy shift Ry0.02
pseudopotentialsnorm-conserving Troullier-Martins
c parameter fixedtrue
exchange correlationPBE
vacuum padding angstrom50
real space mesh cutoff Ry400
gate plane distance angstrom10
Conditions
context:DFT optimization and electronic-structure parameterization for hNPG under electrostatic gating
Tight-binding parameterization from DFT pz orbitals followed by Green's-function transport calculations with TBtrans; large-scale devices built by replication of the unit cell; current injection modeled with a constant on-site broadening self-energy; current drained by semi-infinite hNPG electrodes and absorbing boundaries; bond transmissions computed at the Fermi level.SISLTBtrans
Settings
tb basispz orbitals of C and N
cpu time min10
Theoretical
Analytical coupled-mode model describing electron propagation in hNPG as coupled discrete differential equations; used to rationalize Talbot interference, spreading, and confinement trends.
Settings
phenomenonTalbot interference in coupled graphene nanoribbons
model classcoupled discrete differential equations
Conditions
context:analytical model for current propagation in hNPG derivatives
