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QuantumATK => General Questions and Answers => Topic started by: khariyahA on November 8, 2021, 09:44

Title: Barrier height
Post by: khariyahA on November 8, 2021, 09:44

Hi Sir,

I am simulating a schottky diode based on graphene. I want to find the barrier height before and after substitutional doping. I would like to ask if the barrier height can be obtain without simulating the i-v characteristic like using hartree different potential ?

Title: Re: Barrier height
Post by: Petr Khomyakov on November 8, 2021, 11:32

You might take a look at the following paper on SB extraction for 2D material contacts.
 
Schottky barrier lowering due to interface states in 2D heterophase devices
By: Jelver, Line; Stradi, Daniele; Stokbro, Kurt; et al.
NANOSCALE ADVANCES  Volume: ‏ 3   Issue: ‏ 2   Pages: ‏ 567-574   Published: ‏ JAN 21 2021

In principle, you might  just do bulk calculation, obtaining LDOS across the contact, using a new PDOS analysis object projecting on Sites. Hartree Difference Potential can then be used as well, in combination with LDOS analysis. Note that one does not get any bias dependence in this calculation, for that one needs to do device calcualtions.