Hi
I calculated the total energy of the structure with vaccum level at the edge of the central region as 0 and my gate biased at 6v,
left and right electrode at 0v
gate dielectric epsr=1
electrodes with 40 atoms 2.41 Angstroms
I have here attached my ever decreasing total energy curve. So what's strange with my system.Please help me in untangling this mystery.
my variation of distance is from 3to 4 Angstroms for which I get positive values of total energy
for 2.5 to 2.9 i get negative values, which is around -8500eV
So my questions are
1. What's the reason for positive values of total energy in the region 3 to 4.Is it right to get a positve energy value when the system is biased with the above configuration.
2. why my energy in 2.5 to 2.9 alone is negative.(I haven't tried below 2.5Angstroms)
3. whether applying a bias would drive the energy to positive value of potential energy (which is unacceptable)