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General Questions and Answers / Charge Doping
« on: June 16, 2012, 01:55 »
Greetings ATK'ers,
I'd like to utilize realistic doping levels in a two-probe structure (n-Si/insulator/n-Si), so I've opted to employ charge doping using the "charge" keyword in my electrode calculators (see below). As a test, I'm taking an unrealistically high doping level to compare with substitutional n-type doping.
When I run the calculation, however, the placement of the Fermi energy falls directly in the middle of the Si band gap (as if there was no charge doping). This disagrees with the bulk calculation I did using the same electrode structure, k-point density, and doping level. In that case, the Fermi energy lies extremely close to the Si CB (as expected). Am I missing something in my input file? Thanks for the help.
I'd like to utilize realistic doping levels in a two-probe structure (n-Si/insulator/n-Si), so I've opted to employ charge doping using the "charge" keyword in my electrode calculators (see below). As a test, I'm taking an unrealistically high doping level to compare with substitutional n-type doping.
Code
left_electrode_calculator = LCAOCalculator(
exchange_correlation=exchange_correlation,
numerical_accuracy_parameters=left_electrode_numerical_accuracy_parameters,
poisson_solver=left_electrode_poisson_solver,
charge=-1
)
When I run the calculation, however, the placement of the Fermi energy falls directly in the middle of the Si band gap (as if there was no charge doping). This disagrees with the bulk calculation I did using the same electrode structure, k-point density, and doping level. In that case, the Fermi energy lies extremely close to the Si CB (as expected). Am I missing something in my input file? Thanks for the help.