QuantumATK Forum
QuantumATK => Questions and Answers => Topic started by: paramjot on March 11, 2020, 19:28

Hi! I want to calculate electron affinity of analyte adsorbed graphene monolayer . Can anyone tell me what is accurate way to do so.
thnks

Hey sir, did you find the answer to your question? I'm facing the same issue here

Work function of a freestanding or supported graphene monolayer can be calculated as done, e.g., in PHYSICAL REVIEW B 79, 195425 (2009). For accurate calculations, I would suggest using DFTPlaneWaveCalculator with PseudoDojo pseudopotential and mixed NeumannDirichlet boundary conditions in the outofgrapheneplane direction.
Note that you should make sure that your DFTPW calculations are converged with respect to wave function cutoff and kpoint sampling in the inplane directions.
You may also find extra information on work function calculations at the following tutorial, https://docs.quantumatk.com/tutorials/work_function_ag_100/work_function_ag_100.html. There is one important difference when using LCAO (tutorial) and PW (present suggestion) basis sets. When using PW basis set one does not need any ghost atoms, as often required for LCAObased work function calculations.