Messages

1

Scripts, Tutorials and Applications / Re: effective mass

« on: May 31, 2017, 15:33 »

some times during effective mass calculation ...result is in negative effective mass... what does it signify ??  positive band energies also  results in negative effective mass at times...

2

Scripts, Tutorials and Applications / effective mass

« on: May 31, 2017, 08:10 »

i am calculating the effective mass from band structure... but how to define and differentiate between electron and hole effective mass ...because the effective mass calculation just shows effective mass ...it does not tell whether its for holes or for electrons..

3

Scripts, Tutorials and Applications / Graphene/g-C3N4 bilayer

« on: May 15, 2017, 10:09 »

1) is graphitic carbon nitride (g-C3N4) available ?? because i have searched and could not find from database...
2) can we just make a graphene bi-layer using graphite.. and in the 2nd layer replace the carbon atom alternatively with nitrogen to make carbon nitride

4

General Questions and Answers / work function engineering

« on: April 13, 2017, 09:26 »

is there any procedure to get the value of work function of the metallic plates used by default ??
can we change the work function for the metallic plates available from  the Miscellaneous ‣ Spatial Regions plugin ??

5

General Questions and Answers / graphene-boron nitride heterobilayer

« on: March 7, 2017, 18:11 »

can G-BN heterobilayer be made directly from graphene bilayer (from graphite repetition) by replacing all the carbon atoms in the second layer by boron & nitrogen alternatively ?? & will it work good after quick optimization because by replacing all the carbon atoms with B & N , bond length remains same even after optimization..so is it right ??

6

General Questions and Answers / Re: bilayer graphene

« on: December 22, 2016, 15:09 »

i have gone through that... problem is when we have large number of atoms... as i am making transistor ... the electrodes are not getting placed as they should , using graphite as suggested in documenation of opening bandgap .. ??

7

General Questions and Answers / bilayer graphene

« on: December 22, 2016, 14:52 »

can anyone please tell ..which material should be used in making graphene bilayer/trilayer.graphene or graphite ?? can we use  graphene nanoribbon as well ??