12.3.1.4.8. kmctof

Time-of-flight kinetic Monte Carlo with site exclusion: carriers are injected in the source region (pulses), hop with Marcus rates and leave at the sink. Every carrier has its own clock; a hop into an occupied site is a null event (exact). Records first arrival and mean transit time per carrier (as grw), the transient current and the collected fraction The following table contains the defaults input options for the calculator, The default OPTIONAL means this option is switched off, if no input is given. REQUIRED arguments have to be specified, otherwise an error is thrown.

Property Name	Default Value	Description	Valid Input
carriertype	electron	Carrier type	electron hole singlet triplet
temperature	300	Temperature	float+
field	0.0 0.0 0.0	External electric field
tof.axis	a	Box vector across which the periodicity is cut; transport runs along the normal of the face spanned by the other two box vectors, from fractional coordinate 0 (source side) to 1 (sink side)	a b c
tof.source.thickness	1.0	Thickness of the source slab at the face with fractional coordinate 0, measured along the normal (0: no slab criterion)	float+
tof.source.pattern		Segment type wildcard, e.g. ‘Alq3*’ (empty: no pattern criterion)
tof.sink.thickness	1.0	Thickness of the sink slab at the face with fractional coordinate 1, measured along the normal (0: no slab criterion)	float+
tof.sink.pattern		Segment type wildcard (empty: no pattern criterion)
tof.ignoretypes		Segment types (wildcards, separated by commas or spaces) that take no part in transport: no hops to or from them
seed	1	Seed; run r uses its own random streams derived from (seed, r), independent of threads	int+
runs	1000	Number of independent runs	int+
injection.carriers	1	Carriers per pulse	int+
injection.pulses	1	Number of pulses	int+
injection.period	0	Time between pulse starts	float+
injection.shape	delta	delta: all carriers at the pulse start; gaussian: times drawn from a Gaussian of standard deviation width (t >= 0); rectangular: uniform over width	delta gaussian rectangular
injection.width	0	Pulse width	float+
waitingtime	exponential	How waiting times are drawn (KMC engine strategy): exponential (time-homogeneous KMC) or thinning (bound rates and rejection; with the static rates used here a cross-check of exponential). Strategies for time-dependent rates plug in through WaitingTimeStrategy	exponential thinning
maxtime	1e10	Simulated time limit per run (runs stopped by it are reported as censored)	float+
maxevents	1000000000	Limit of proposed hops per run	int+
resultfile	kmctof_results.dat	Output: main results as ‘key value unit’ lines (empty: none)
runfile	kmctof_runs.dat	Output: one line per run (empty: none)
current.file	kmctof_current.dat	Output file (empty: none)
current.tmin	1e-15	Start of the time axis	float+
current.tmax	1	End of the time axis	float+
current.binsperdecade	10	Bins per decade	int+

Note

An xml file containing the defaults for the kmctof calculator can be created via -p kmctof -o FILENAME command line options `