Hi i had formed a small AGNR with m=0, n=5 and z axis repetition 4 and calculated its current at 1.5 V bias and removed an atom from the center of the structure and calculated its current at 1.5V. I was hoping that current in the defectless structure would be high. But it turned out that current in structure in which an atom was missing was high (all other parameters were same and both structures were optimized). can anybody if this is correct or i am doing any mistake while forming the structures, please/ i have attached both the structures with this mail. i was using leftmost 24 atoms and rightmost 24 atoms as left and right electrodes respectively
-- regards deepak 3rd Year Under Graduate Electronics Design and Manufacturing IIIT (D&M),Kancheepuram IIT Madras Campus,Chennai
defectless.xyz
Description: Protein Databank data
with_defect.xyz
Description: Protein Databank data
