Consider a Hybrid system with two crystalline materials A and B, where is A used as a base (or substrate) and B (say a 2D semiconductor material) on top of A. For this system, a computational study done through VASP and a 3D Charge density difference plot is drawn. So we see a figure like the one attached herewith. Now, as per the concept of this calculation this figure shows Electron Depletion (Cyan color) and Electron Accumulation (Yellow color) regions. my queries are:
1. What exactly we can infer from these Chg.Density Diff. studies, that can be attributed to these materials A and/or B?
2. As per my understanding, this figure just gives a electrons re-arrangement within the system at ground state (as there are no special Input tags given in its optimisation calculations in VASP), depending on the atomic electron affinity of the component atoms, and we cannot say or derive or predict any specific properties of the system.
3. Or Does this charge density difference results depend on the band edge positions of the materials A and B?
3. Or, do we do this study, just to compare two or more different systems, by varying either of the materials with a third material , say C?
Request the readers to give your opinion on this to share the knowledge.
Thank you.
Li Peng Thank you Li for the reply. Yes, we can get charge transfer between the two materials. Fine.
My specific query on this charge transfer, was, On what basis does this charge transfer occurs, and which principle does it follow to such transfer happening?
(1) Is it purely based on electron affinity of atoms? and /or
(2) does it correspond to the Band edge positions of the two materials, so that electron or hole transfer takes place accordingly?
by the way you mentioned, that we can know the bonding between A and B. How can we conclude or asses which atoms take part in bonding? what analysis required to assess such bonding, if i wish to know from VASP calculations?
Regards
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