Dear Zara, In general you cannot obtain the barriers directly from the atomic potentials. The barriers you are talking about are between band edges, either a Fermi level/conduction band alignment or a conduction band/conduction band alignment when you are dealing with metal/dielectric or dielectric/dielectric interfaces, respectively. The stack potential is the reference energy against which you will find where the band edges (or Fermi level) are. You can either combine bulk calculations of each material combined with your interface calculation to obtain the location of the interface band edges (see Van deWalle, C.G., Martin, R.M.: Theoretical calculations of heterojunction discontinuities in the Si/Ge system. Phys. Rev. B 34, 5621–5634 (1986)) or you can plot a layer-by-layer PDOS which will give you the band alignment directly. Each method has its own limitations, so to be sure it is better to do both.
I hope this helps. Leo Center for Semiconductor Components University of Campinas, SP Brazil 2017-10-13 12:24 GMT-03:00 Zara Nosh <[email protected]>: > Dear expert, > > In the resonance tunneling devices (RTD), there are 2 potential barriers > inside the conductor. My system shows NDR behavior in its IV curve and it > seems that it is a RTD system. > I have plotted the voltage drop profile, ElectrostaticPot(V) > -ElectrostaticPot(0), however I couldn't find barriers. > > How can i visualize the potential barriers in my system? > > Also I don't know in which bias I have to look for the barriers? In the > peak or somewhere between peak and valley, or maybe everywhere it should be > appeared? > > I really appreciate your help. > Best wishes > Zara > >
