Dear Prof. Blaha and WIEN2K users, I have a question regarding physics. We tried to do a calculation for an organic(p-type)-inorganic(n-type) interface for p-n junction photodiode. First we did a calculation for organic part, then the inorganic part and finally both together. All three of them were performed for the same unitcell size.
But while plotting DOSfor the interface, the organic donor [p-type](as reported in literature) DOS shifts to lower energy, making it n-type. I do not know where is the problem. Some literature suggests that part of the DOS (organic part) need to be shifted with respect to the vacuum level. How to do that? I will be highly obliged if you can kindly give me your suggestions regarding this. Thank you very much, with kind regards, Prasenjit Roy Electronic Structures of Materials Radboud University Nijmegen +31 (0) 24 36 52805
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