QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: xiaolight on August 17, 2017, 23:00

Title: electronstaticdifferentpotential
Post by: xiaolight on August 17, 2017, 23:00

I have done the electronstaticdifferncepotential  in ATK which is below. So why does the curve go upward in the FeCl2 region which can be difficult for me to see how the conduction band edge aligns.

Title: Re: electronstaticdifferentpotential
Post by: Anders Blom on August 18, 2017, 01:21

The central region is way too short, and that's precisely why it bends, it doesn't have enough material to screen towards the electrodes. Make each interface region 2-4x longer, then check again, if it's still curved you need even longer.