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)
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)
12.9 dielectric constant
300. temperature (K)
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)
0 indicator for temperature dependence of surface state occupation (0=don't include it, 1=include it)
16 starting number of radial grid points
4 starting number of grid points in the vacuum
32 starting number of grid points in the semiconductor
0.5 multiplicative parameter for initial grid size (if <= 0 then specify 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)
1 output parameter (1 for basic output, see below for other values)
41 ***************** number of voltage points
-2.0,-1.9,-1.8,-1.7,-1.6,-1.5,-1.4,-1.3,-1.2,-1.1,-1.0,-0.9,-0.8,-0.7,-0.6,-0.5,-0.4,-0.3,-0.2,-0.1,
0.0,0.1,0.2,0.3,0.4,0.5,0.6,0.7,0.8,0.9,1.0,1.1,1.2,1.3,1.4,1.5,1.6,1.7,1.8,1.9,2,0
6 number of contours
0. spacing of potential contours (if 0, use computed value according to number of contours)
4.07 electron affinity of semiconductor
8.0 Fermi energy of tip (eV)
50 number of parallel wavevectors for computation of current (50 high precision, 20 low precision)
500 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
0.050 modulation voltage (V)
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)
0.8 fraction of semiconductor depth to use for quantum charge density (must be less than value on line 48)
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!)
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!)