QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: njuxyh on February 18, 2016, 08:52

Title: can ATK find semiconductor contribution to the bandstructure in the interface
Post by: njuxyh on February 18, 2016, 08:52

how all:
i am  simulating  the the graphdiyne on the Ag (111), and want to  find the schottky barrier of the such a semicondutor-metal contact,
i am finding some reference plot the band-structure of  graphdiyne on the Ag (111) (see Figure), by identifying the graphdiyne contribution to the bans structure, locate the Fermi level shift to conduct band and then comparing the pristine graphdiyne, thus give the schottky barrier,  so i want to know how to identify the contribution of graphdiyne to the bandstructure in the semiconductor-metal interface in the ATK?

Title: Re: can ATK find semiconductor contribution to the bandstructure in the interface
Post by: zh on February 19, 2016, 05:54

When you do the calculations of band structure of graphdiyne on the Ag (111), you can specify the "projection_list" to  include the atoms of graphdiyne. And then analyze the projected band structure.
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.bandstructure.html
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.projectionlist.html

Title: Re: can ATK find semiconductor contribution to the bandstructure in the interface
Post by: Anders Blom on February 19, 2016, 12:17

I would like to once again stress, as done maybe 20 times, when asked here on the Forum  that the kind of plot shown there is NOT supported in ATK yet (we're planning to add it in version 2016). The plot indicates the contribution of a particular subset of atoms or orbitals to the total band structure. What is implemented in ATK, using the projection list, is the "projected band structure" for a certain subset of atoms or orbitals, which has DIFFERENT eigenvalues compared to the total band structure. Thus, that data cannot be used to draw the plot as shown, which I would call a "contribution-resolved band structure" (although the terms projected band structure is not inappropriate, it's just that we use it for something else already).

The purposes are simply different: the projected band structure can be computed for a surface with a molecule attached, or an interface between two materials, and compared to the corresponding "simple" band structure of the clean surface or bulk material. Then, the projected band structure shows how much the band structure is modified. Another typical use for this is to project out the bulk states, and only look at the surface states, by projecting on the surface atoms.

This can still be relevant in your system: you can compute the band structure of "graphdiyne in the presence of Ag(111)", and compare it to the clean graphdiyne bands. But it will not give the plot you show.
 

Title: Re: can ATK find semiconductor contribution to the bandstructure in the interface
Post by: Peraz on November 11, 2016, 18:54

Hi,

Any updates on this "contribution-resolved band structure" feature as the 2016.3 version is already out?

Thanks,

Title: Re: can ATK find semiconductor contribution to the bandstructure in the interface
Post by: Anders Blom on November 12, 2016, 14:09

You must be able to see into the future, because we will not release 2016.3 until next week. But no, this feature is not part of the bugfix version 2016.3. However, we are working on this area for 2017.