For Bz-N2, the most stable parallel structure (P) shows strong electrostatic energy (Ees 5 24.55 kJ/mol), while the effective dispersion and exchange energies nearly cancel each other (Edisp* 1 Eexch* 5 20.25 kJ/mol); thus, this structure is electrostatically dri- ven. For Bz-O2 (...
The reason for the smearing in vertical TFETs based on van der Waals heterostructures is the rotational misalignment of 2D layers in momentum space18. In common semiconductor structures it is believed that charged defects and dopants lead to pronounced band-tailing and emerging trap-assisted and ...