QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: SAKINA on October 12, 2015, 05:05

Title: Band gap
Post by: SAKINA on October 12, 2015, 05:05

Hi,
When running simulation i achieved this type of band structure where i could not obtain the band gap value.
Is this consider that it has no band gap? Because valance band is on the Fermi level or it is consider as p type even no doping is used?  Here i attach the figure of the band structure.

Thank you in advance

Title: Re: Band gap
Post by: zh on October 12, 2015, 06:51

You have to explain what kind of system was calculated and how the calculation has been done.

For such figure of band structure, you cannot figure out the band gap value because at the Fermi level there is a very flat band.  If your calculated system contains defect or impurity, your calculated band structure plot may indicate that the Fermi level is pinned at the defect level. If no defect or impurity is included, it may indicate that you have to perform the spin-polarized calculations.