QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on February 3, 2015, 07:04

Title: Work function of oxides
Post by: ams_nanolab 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

Title: Re: Work function of oxides
Post by: Umberto Martinez 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.