Density Functional Theory with SIESTA; GGA-PBE; DZP basis; Monkhorst-Pack k-point grid; capacitor model for electrostatic gating; slab-dipole corrections; vacuum slab.SIESTA
Settings
vacuum50 angstrom
basis setDZP
functionalPBE
k point grid5 x 30 x 1
gate distance15 angstrom
n doping caseg = -1
carrier densityng = g x 10¹³ e/cm²
boundary conditionsperiodic along z for DFT supercell; periodic along longitudinal y for test system
double gate test systemtop and bottom gates placed at 15 angstrom
basis set for test systemSZP
Conditions
context:electrostatic gating and band-structure validation
Pruned tight-binding model derived from DFT using SISL; large-scale transport with Green's function formalism in TBTrans; point-injection via self-energy; complex absorption potentials at device boundaries.SISL | TBTrans
Density Functional Theory with SIESTA; GGA-PBE; DZP basis; Monkhorst-Pack k-point grid; capacitor model for electrostatic gating; slab-dipole corrections; vacuum slab.SIESTA
Settings
vacuum50 angstrom
basis setDZP
functionalPBE
k point grid5 x 30 x 1
gate distance15 angstrom
n doping caseg = -1
carrier densityng = g x 10¹³ e/cm²
boundary conditionsperiodic along z for DFT supercell; periodic along longitudinal y for test system
double gate test systemtop and bottom gates placed at 15 angstrom
basis set for test systemSZP
Conditions
context:electrostatic gating and band-structure validation
Pruned tight-binding model derived from DFT using SISL; large-scale transport with Green's function formalism in TBTrans; point-injection via self-energy; complex absorption potentials at device boundaries.SISL | TBTrans
Density Functional Theory with SIESTA; GGA-PBE; DZP basis; Monkhorst-Pack k-point grid; capacitor model for electrostatic gating; slab-dipole corrections; vacuum slab.SIESTA
Settings
vacuum50 angstrom
basis setDZP
functionalPBE
k point grid5 x 30 x 1
gate distance15 angstrom
n doping caseg = -1
carrier densityng = g x 10¹³ e/cm²
boundary conditionsperiodic along z for DFT supercell; periodic along longitudinal y for test system
double gate test systemtop and bottom gates placed at 15 angstrom
basis set for test systemSZP
Conditions
context:electrostatic gating and band-structure validation
Pruned tight-binding model derived from DFT using SISL; large-scale transport with Green's function formalism in TBTrans; point-injection via self-energy; complex absorption potentials at device boundaries.SISL | TBTrans
Density Functional Theory with SIESTA; GGA-PBE; DZP basis; Monkhorst-Pack k-point grid; capacitor model for electrostatic gating; slab-dipole corrections; vacuum slab.SIESTA
Settings
vacuum50 angstrom
basis setDZP
functionalPBE
k point grid5 x 30 x 1
gate distance15 angstrom
n doping caseg = -1
carrier densityng = g x 10¹³ e/cm²
boundary conditionsperiodic along z for DFT supercell; periodic along longitudinal y for test system
double gate test systemtop and bottom gates placed at 15 angstrom
basis set for test systemSZP
Conditions
context:electrostatic gating and band-structure validation
Pruned tight-binding model derived from DFT using SISL; large-scale transport with Green's function formalism in TBTrans; point-injection via self-energy; complex absorption potentials at device boundaries.SISL | TBTrans