increasing layers in the electrode part of the central region

[Sabyasachi Sen]

During transport calculation through a two-probe system, such as, Au(111)-molecule-Au(111); number of Au atomic layer is three in the central region. Is it possible to increase the number of layers in electrode part of the central region. If possible, kindly intimate me the related keyword/script to be use.

[Anders Blom]

It's very simple in the Builder in ATK 12.8 and later. Open the device geometry there and then go to Device tools>Central region size.

[Sabyasachi Sen]

Thanks for the reply.  I haved Opened the device geometry and then went to Device tools>Central region size. However, with the .nc file or .py file of my two probe system, the central region size window becomes inactive.

[Anders Blom]

Ah yes, you did mention you have 3 layers in the electrode and also in the surface. Then you need a special trick. You need to create a temporary system which is a BulkConfiguration consisting of left electrode + central region + right electrode. Now you can open this in Device Tools>Device from Bulk. Then, after this, you can open Central Region Size and reduce the surface from 6 to 5 or 4 layers, as desired.

It's fairly each to achieve the temporary system.

• Open the device in the Builder.
• Click the tool button "Split device" - this creates 3 new stash item: left electrode, central region, right electrode.
• Activate the central region stash item (double-click it).
• Open Bulk Tools>Merge Cells and drag the left electrode into the black panel.
• Change "Merge order" to "Before"; ensure vacuum gap = 0 and merge axis is C.
• Click Create - this makes a new stash item containing left electrode + central region.
• Make sure the new stash item is active.
• Now drag the right electrode into the blank panel
• Change "Merge order" to "After" and click Create