Im looking for someone who can help with calculations of some band structure, full details and requirements are as follows:
1- to calculate the band structure (by using MATERIAL STUDIO or anything similar/relevant) between a polymer and MoS2, first priority, providing the model that will be used to construct the molecular simulation in a cell, and the computed frontier orbitals for the polymer HOMO and LUMO.
2- there are 4 structures in total I will start by supplying you the first 2 and once othats done I will supply the other two. First priority is the band structure:
3- The main point is to understand the interaction between MoS2 and the structures. And how that will effect on the charger transfer.
4- I will upload the articles that contain the first 2 structures, one of them is a small molecule and already started. I named each article based on the needed work.
PLEASE only apply if you have the right skills and experience. In other words, you have to be qualified