NDR in phosphorene nanoribbon

[jim12565]

Hi,

I recently tried to replicate the I-V curve given in the paper given here https://www.researchgate.net/profile/Chenhui_Zhang3/publication/274730808_Homostructured_negative_differential_resistance_device_based_on_zigzag_phosphorene_nanoribbons/links/554a0efd0cf29ff75c75edd2/Homostructured-negative-differential-resistance-device-based-on-zigzag-phosphorene-nanoribbons.pdf?origin=publication_detail.

The I-V curve is the (Fig. 3a) (attached) which corresponds to the phosphorene nanoribbon structure given as Fig. 1 in this paper (also attached). They used Transiesta package while I'm using ATK 2015. I tried the simulations with their parameters as written on the paper but the results of ATK seems not to be same as described in the paper (attached). (I also attached our ATK input file).

ATK results have the peak at around 0.3V (compliant with the paper) but goes to zero as the voltage is increased (not compliant with the paper, their result goes to something around 10uA~20uA but never zero).Could you give me any idea what I might be doing wrong so that I can replicate the results of this paper? (Note: I used different vacuum lengths all greater than 15 Angstrom).

Cheers

[Petr Khomyakov]

You may first verify whether you can reproduce the band structure given in Fig. 2 in the paper. I notice that they are using single-zeta-polarized  basis set, not the one you are using. 

[jim12565]

Dear Petr,

I calculated the bandstructure as you said but it is nowhere similar to the one given in the paper as attached. What can I do to correct my simulation, or is mine correct with ATK and there may be a problem with the paper?

Thanks a lot.

[Petr Khomyakov]

You have to make sure that you have computed the band structure for exactly the same unit cell structure, DFT-functional, basis set and k-point sampling as given in the paper. The result may also depend on whether you passivate or not the edges of the nanoribbon.