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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:
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: