1 number of sets of parameters to follow
1.0 shank slope (dimensionless) = tan (90-(theta/2)) where theta is shank opening angle
0.9 tip-sample separation (nm)
70. tip radius (nm)
0. radius of hemispherical protrusion at end of tip (nm)
0.43 contact potential (work function of tip relative to sample) (eV)
1.e18 donor concentration (cm^-3)
0. acceptor concentration (cm^-3)
1.42 band gap (eV)
0.006 donor binding energy (eV)
0.028 acceptor binding energy (eV)
0.0635 conduction band effective mass
0.643 heavy hole effective mass
0.081 light hole effective mass
0.172 split-off hole effective mass
0.341 spin-orbit splitting (eV)
12.9 dielectric constant
300. temperature (K)
0.00 modulation voltage (V)
1 semiconductor degeneracy indicator (=0 for nondegenerate, =1 for degenerate)
1 inversion indicator (1 or 2 to suppress VB or CB occupation, 3 for both, 0 otherwise)
0 indicator for temperature dependence of surface state occupation (0=don't include it, 1=include it)
0.0 density of FIRST distribution of surface states (cm^-2 eV^-1)
0.0 charge neutrality level (eV)
0.0 FWHM for Gaussian distribution (use uniform distribution if zero) (eV)
0.0 centroid energies for Gaussian distribution (eV)
0.0 density of SECOND distribution of surface states (cm^-2 eV^-1)
0.0 charge neutrality level (eV)
0.0 FWHM for Gaussian distribution (use uniform distribution if zero) (eV)
0.0 centroid energies for Gaussian distribution (eV)
4.07 electron affinity of semiconductor
8.0 Fermi energy of tip (eV)
16 starting number of radial grid points
4 starting number of grid points into the vacuum
32 starting number of grid points into the semiconductor
0.5 scaling parameter for grid size
3 number of scaling steps for computation of potential
5000 3000 2000 2000 max no of iterations in each scaling step
1.e-4 1.e-4 1e-4 1e-4 convergence parameter for each scaling step
20000 size of table of charge densities (20000 high precision, 5000 low precision)
50 number of parallel wavevectors for computation of current (50 high precision, 20 low precision)
5000 number of energies for computation of current (5000 high precision, 50 low precision)
20 target expansion factor for integration of Schrodinger eqn (100 high precision, 10 low precision)
0.9 fraction of semiconductor depth to include in integration
0.8 fraction of semiconductor depth to use for quantum charge density (must be less than value on previous line)
1.00 fraction of semiconductor radius to use for quantum charge density
1000 number of times through self-consistency loop
1.e-5 convergence parameter for self-consistency loop
0 number of iterations in self-consistency loop to average charge density over (REAL number!)
2 output parameter (1 for basic output, see below for other values)
1 ***************** number of voltage points
-0.7
0. -s(V) ramp for V<0 (normally positive) (nm/V)
0. s(V) ramp for V>0 (normally positive) (nm/V)
0. starting voltage of spectrum (V)
6 number of contours
0. spacing of potential contours (if 0, use computed value according to number of contours)
output parameter:
in general, values<5 produce most output only at end of computation,
whereas values>=5 produce output after each iteration of the
self-consistency and/or finite element loops
0=minimal output
1=current and conductance values, potential profiles, localized state energies
2=also equi-potential curves, localized state wavefunctions, charge density images
3=also full potential and full charge densities
4=also all extended wavefunctions (use with caution!)
5=minimal output after each iteration
6=also localized state energies at each iteration
7=also localized state wavefunctions, charge densities at each iteration
8=also potential profiles at each iteration
9=also all extended wavefunctions at each iteration (use with caution!)