Author Topic: Work function of oxides  (Read 2672 times)

0 Members and 1 Guest are viewing this topic.

Offline ams_nanolab

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 389
  • Country: in
  • Reputation: 11
    • View Profile
Work function of oxides
« on: February 3, 2015, 07:04 »
Is it possible to simulate the workfunction of oxides and electron affinity of semiconductors in ATK. There's a tutorial for metals, but is the same methodology applicable for other materials?

http://quantumwise.com/publications/tutorials/item/499-computing-the-work-function-of-a-metal-surface-using-ghost-atoms


Offline Umberto Martinez

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 479
  • Country: dk
  • Reputation: 26
    • View Profile
Re: Work function of oxides
« Reply #1 on: February 3, 2015, 15:13 »
yes you can follow the same procedure, also reported in here http://quantumwise.com/publications/tutorials/item/519-tuning-the-work-function-of-silver-by-deposition-of-ultrathin-oxide-layers

be aware of the definition of electron affinity in an oxide/semiconductor. Search in the forum, this topic has been discussed already.