Compute KMC Charge Mobility — Advanced Options Dialog Box

Compute KMC Charge Mobility — Advanced Options Dialog Box Features

• Run time text box and option menu
• Recording interval text box/
• Temperature text box
• Electric Fields section
  • Axes options
  • Sign options
  • Magnitudes list and buttons
    • List of magnitudes
    • New button
    • Sort button
    • Delete Selected button
    • Reset button
    • Save Custom Defaults button
    • Clear Custom Defaults button
• Set random number seed option and text box
• Reset button

Run time text box and option menu

Set the run time for the KMC calculation in the text box with the choice of units from the option menu.

• KMC Steps—set the run time as the number of KMC steps. A KMC step is one jump, for which the time taken can vary. Thus, there is not a linear relation between number of steps and time.

• μs—set the run time in microseconds.

Recording interval text box

Set the recording interval for saving the charge mobility, in nanoseconds.

Temperature text box

Set the temperature of the system.

Electric Fields section

Set the direction and magnitude of the electric field used in the mobility calculation.

Axes options

Select options for aligning the electric field along a particular axis. Each choice of electric field axis is used independently in a KMC run to generate data for analysis.

Sign options

Select options for the sign of the electric field. Positive means that the electric field direction is along the positive direction of the chosen axis; Negative means that it is in the opposite direction to the axis direction.

Magnitudes list and buttons

Specify magnitudes for the electric field. A mobility calculation is run for each electric field magnitude. You can edit items by double-clicking on them. A zero value can be included to calculate the KMC zero-field mobility.

List of magnitudes

Select one or more items in the list to operate on with the buttons below. The list items can be edited by double-clicking. You can drag items to reorder them. The order has no effect on the calculation itself, but the index in the list is used in the Maestro property labels for the field strength.

New button

Add a new magnitude to the list. The value is set to zero. You can edit it by double-clicking on it to enter edit mode.

Sort button

Sort the list into ascending order of values. The index in the list is used to label the Maestro properties for the field strength. Sorting the values can help you to locate particular values, and it also means that a larger index in the property label corresponds to a larger field strength. The order has no effect on the calculation itself.

Delete Selected button

Delete the items that are selected in the list.

Reset button

Reset the list to the default set of magnitudes. The standard default set is a list of squared values from 1² to 11², chosen because the square root of the field magnitude is used in plotting.

Save Custom Defaults button

Save the current list contents as the default set of magnitudes. These values are used for new calculations and loaded when you click Reset.

Clear Custom Defaults button

Remove the custom default magnitudes and return to the standard default set.

Set random number seed option and text box

Select this option to specify a random seed for the KMC calculations. Specifying the seed allows you to reproduce the results, unless other factors affect them. If this option is not selected, a seed is chosen at random. The random seed controls the initial injection site of the charge and each hop thereafter.

Reset button

Reset the dialog box to its default settings, clearing all data.