QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: 395235863 on November 20, 2015, 03:30

Title: mos2-fet
Post by: 395235863 on November 20, 2015, 03:30

Dear QW team,
1.i-v curve must need DFT calculator,right?
2.i get mos2-fet i-v curve using DFT-GGA,but then i use DFT-GGA to calculate mos2 bandgap,the result is not good,then i get the following tutorial using CP2K DFTB
so i-v curve calculated before by DFT-GGA is reasonable? do i need to use CP2K DFTB set to calculate Mos2-fet i-v curve.
http://quantumwise.com/publications/tutorials/item/505-transmission-spectrum-of-perfect-sheets-of-graphene-and-mos2

Thank you!

Title: Re: mos2-fet
Post by: Jess Wellendorff on November 23, 2015, 16:59

1. You do not necessarily need DFT for IV curves. Tight-binding models like Slater-Koster can be a lot faster while still providing good results.
2. I cannot say if your DFT IV curve is reasonable or not. The CP2K DFTB basis set is simply the only Slater-Koster basis we have available for systems involving Mo and S.