Dear Expert,
Currently I am trying to adsorbed atomic oxygen on semiconductor Surface. I construct 5 Layer and fixed the bottom three (Asymmetric Slab). Adsorption take place successfully. However the adsorption energy I calculated is around ( -10 eV ) which is far from experimental value. Kindly need suggestion how to bring the adsorption energy value up to normal physical range?
Looking forward to hear from expert. I will be very thankful.
Hi, prior to answering this question, too many details we need to know about this calculation. For example, which functions were used? Is it a DFT or HF, are you using GCA-PBE or other functions? Also, regarding the 5 layers, could you specify it? In some cases, Fe+O was identified as a layer, while in other cases, Fe+O might be defined as two layers. Would you mind uploading your cif files? In addition, how do you define the cell? what is the vacuum thickness?
It might be impossible to tell you an "answer" if these details are not provided.
best,
Tao
Respected Qiantao Shi ,
Thanks for your consideration, I am trying to adsorbed Atomic Oxygen on Binary compound Semiconductor. Using PBE-GGA. The terminal surface contain only one element.
Hi Nisar,
Here might be a good example for your calculation: https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.6b02722?casa_token=21rranUg5BAAAAAA:YlY0460NkgR3oxvNQGZsk2zRvBihy5ZqiwnB3fOwjjCqrKCljQE6CeRqV1DgR6I-j3Um5v50AZA9-mVp
enjoy,
Qiantao