Doping a bulk configuration without atttaching electrodes

[HIMANI]

We want to use p type substrate in our structure but we do not want to make device configuration. So provide us with the script of how to dope silicon in the bulk configuration without attaching electrodes to it.

[Anders Blom]

The main question is what quantity you want to compute. You can easily dope a material, but what quantity would you calculate for that structure?

[HIMANI]

We want to calculate the fixed charge density and interface defect density for p-type doped silicon and al2o3 interface. For this  we are trying to plot bandstructure, dos, electron difference density and various other analysis.

[Anders Blom]

The definition of a bulk configuration is that it's periodic. An interface is not periodic, you have different materials going to +infinity and -infinity. And this is what a device configuration is for. Cf. http://quantumwise.com/publications/tutorials/item/820-ni-silicide-si-interfaces

[HIMANI]

But with the device configuration we are not able to plot the bandstructure of our structure and we need it.

[Anders Blom]

Band structures are properties of periodic structures, so by definition you cannot obtain a band structure for an interface. But if you look in the tutorial you can see that it's possible to plot the band edges for the interface, and that's the relevant information.