Messages

1

General Questions and Answers / Re: Doubts about phosphorene nanoribbon

« on: June 21, 2018, 21:36 »

Thank you Mr. Khomyakov,
I have one last question to ask you. I made this device with Au electrodes (Figure 1) and I plotted the I/V curve. The result shows that the band gap of phosphorene (ca 0,8 eV) has disappared (Figure 2) and I don't undestand why. Is it so because the central region is too short? Or because the gold electrodes act as doping elements?
Thank you in advance for your attention sir.                                                                                                                                                                                                                   Best regards
G. C.

2

General Questions and Answers / Re: Doubts about phosphorene nanoribbon

« on: June 20, 2018, 21:33 »

Thank you so much again Mr. Khomyakov,
Can I ask you how to get a graph like yours, i.e. with different overlaid curves? And if you can attach the phosphorene nanoribbon or device with which you got this graph?
Best regards
G. C.

3

General Questions and Answers / Re: Doubts about phosphorene nanoribbon

« on: June 12, 2018, 19:07 »

First of all, thanks so much Mr. Khomyakov for your answer.
I suppose that the sp3 hybridation of phosphonere doesn't allow the 15 electrons of each P atom to reach the 3d orbitals (according to the last level of phosphorus 3s^2, 3p^3). In pic 2 I show the specific contribution of d orbitals to total density of states (I expected contribution=0, like f orbitals).
As you requested, I attach the bandstructure of my phosphorene monolayer. The band gap measured at Γ point is 0,82 eV.
Thanks for your attention
G. C.

4

General Questions and Answers / Doubts about phosphorene nanoribbon

« on: June 12, 2018, 15:24 »

Hi everyone,
I created a monolayer of phosphorene (pic 1), as shown in your tutorial: https://docs.quantumwise.com/tutorials/crystal_builder/crystal_builder.html
and I made some simulations. The density of states shows a results not expected: the orbital "d" has energetic density (pic 2), but the hybridation of black phosphorus and phosphorene is sp3. Instead, it seems an sp3d hybridation, how can it be possible?
After that, I built the phosphorene device (pic 3). The calculate of I(V) plot shows a value of zero current from -0.8 eV to 0.8 eV, but the measured band gap of phosphorene is only about 0.8 eV, not the double, so I don't undestand this result.
Thank you for your attention
G. C:

5

General Questions and Answers / Crystal between Au electrodes

« on: March 20, 2018, 19:52 »

Hi everybody,

I'd like to know if it is possible to create a device composed by a crystal (in my case LiNbO3) between two Au electrodes?
Are there some tutorials about it?

Thanks so much.