Plot KMC Charge Mobility Panel

Plot the charge mobility and velocity from kinetic Monte Carlo calculations against the applied field.

To open this panel: click the Tasks button and browse to Materials → Quantum Mechanics → KMC Charge Mobility → Plot KMC Charge Mobility.
To open this panel from the entry group for the results of a job, and load the results, use the Workflow Action Menu .

The following licenses are required to use this panel: MS Maestro, MS Mobility

Plot KMC Charge Mobility Panel Features

Use structure from option menu

Choose the structure source for plotting charge mobilities and velocities. The mobilities and velocities are stored as properties for each structure.

  • Project Table (selected entry)—Use the entry that is currently selected in the Project Table. Only one entry must be selected.
  • Workspace (included entry)—Use the entry that is currently included in the Workspace. Only one entry must be included in the Workspace.
  • File—Use the specified file. When this option is selected, the File name text box and Browse button are displayed. The allowed file types are: Maestro.
Open Project Table button

Open the Project Table panel, so you can select or include the entries for the structure source.

File name text box and Browse button

Enter the file name in this text box, or click Browse and navigate to the file. The name of the file you selected is displayed in the text box. The allowed file types are: Maestro.

Plot options

Choose the quantity to plot.

  • Mobility—plot the logarithm (base 10) of the charge mobility in cm2/Vs as a function of the square root of the field strength in V/m.
  • Velocity—plot the average charge velocity, in m/s, as a function of the field, in MV/m.
Charge options

Plot the mobility or velocity for the selected charge carrier type (Hole or Electron)

Average for fields with different signs option

Average the mobilities or velocities for fields of the same magnitude and orientation but opposite sign. This is useful for amorphous materials, where the charge mobility should be independent of the field direction. For layered or interfacial structures, you might want to deselect this option to compare mobilities in opposite directions. If you deselect this option, the mobilities or velocities are plotted for each field sign as separate series on the plot.

Average for fields along different axes option

Average the mobilities or velocities for fields of the same magnitude but aligned on different axes, as chosen in the Compute KMC Charge Mobility — Advanced Options Dialog Box. The averaging is useful for amorphous materials, where the charge mobility should be independent of the field direction. For layered or interfacial structures, you might want to deselect this option to compare mobilities in different directions. If you deselect this option, the mobilities or velocities are plotted for each field direction as separate series on the plot.

Include in averaging option menu

Choose the data sets to include in the averaging when the Average for fields with different signs or Average for fields along different axes options are selected. All data sets are included in the averaging by default. In cases of strong anisotropy with respect to different axes or field directions, it may be helpful to exclude certain data sets.

Only present when at least one of Average for fields with different signs or Average for fields along different axes is selected.

Plot buttons

Use these buttons to configure the plot.

  • Zoom In—Zoom in on the plot. Each click zooms in by a predefined factor, enlarging the view of the current center of the plot. You can also zoom in on a particular area by dragging out a rectangle.
  • Zoom Out—Zoom out by a predefined factor. Each click zooms out by a predefined factor, to show more of the plot.
  • Axes—Set the range and labeling options for the axes. Opens the Axes Parameters Dialog Box.
  • Reset View—Reset the view of the plot to the original zoom and pan values.
  • Series—Set up the appearance of the plot series, such as color, symbol, lines. Opens the Series Parameters Dialog Box.
  • Copy—copy an image of the plot to the clipboard, for use in other applications.
Legend option

Display a legend in the plot.

Plot area

The logarithm (base 10) of the mobilities, or the velocity, is plotted against the square root of the field strength, or the field strength, in this area. A straight line is fitted to the points for a given plot series, and is displayed on the plot. The straight line is for mobilities only, for which the intercept, slope, and R2 value for the fit are added to the table below the plot. If the fields used include a zero value, the point is plotted separately but it is not included in the fit to extrapolate the mobility to zero field.

You can zoom in to an area by dragging out a rectangle.

Zero-field mobility table

This table shows the data derived from the plots of charge mobility. It is not present for velocity plots.

Title Title of the plot, which is composed of the project entry title and information on the field axis and sign.
KMC Zero Field Mobility (cm2/Vs) Value of the mobility from a KMC calculation at zero field, if available.2
Slope (log10 vs sqrt) Slope derived from the linear fit to the plot points for the series.
R2 Correlation coefficient for the fit.2
Extrapolated Zero Field Mobility (cm2/Vs) Value of the zero-field mobility derived from the y-intercept of the fitted line.2
Status bar

The status bar displays information about the current job settings and status for the panel. The settings includes the job name, task name and task settings (if any), number of subjobs (if any) and the host name and job incorporation setting. The job status can include messages about job start, job completion and incorporation. It also displays a progress bar for the job.

Use the Reset button to reset the panel to its default settings and clear any data from the panel. You can also reset the panel from the Job toolbar.

The status bar also contains the Help button , which opens the help topic for the panel in your browser. If the panel is used by one or more tutorials, hovering over the Help button displays a button, which you can click to display a list of tutorials (or you can right-click the Help button instead). Choosing a tutorial opens the tutorial topic.