QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fedawy on March 18, 2011, 09:07

Title: GNR
Post by: fedawy on March 18, 2011, 09:07

in nanohub simulation,the (4,0) GNR act as a semiconductor, but when i use ATK it act as metal .why is that?

Title: Re: GNR
Post by: Anders Blom on March 18, 2011, 10:34

The first thing to pay attention to is that the notation like (4,0) is not well-defined for GNRs, so it can easily mean different things in different codes. However, in ATK, if you enter n=4 and m=0 in the GNR builder, you will obtain what corresponds to a (4,0) nanotube, unfolded. This is actually an armchair edge ribbon (the nanotube (4,0) is however of zigzag type), and if you run any calculation with ATK on it you will find that it is indeed semiconducting.

PS: This post belongs in Questions, not News and Announcements
PS2: Don't make polls unless you are asking the community a question you want them to vote on.

Title: Re: GNR
Post by: fedawy on March 18, 2011, 11:10

Dear sir
for GNR, if n=11 and m=0
the E-K diagram must show (no band gap)
but when i run this configuration in ATK, i found non-zero band gap
is this write?

Title: Re: GNR
Post by: Anders Blom on March 18, 2011, 11:43

Why must it have no band gap? 11,0 corresponds to an armchair ribbon which is semiconducting.

Title: Re: GNR
Post by: fedawy on March 20, 2011, 06:24

thanks for help sir