I know the work function and band gap of each monolayer and heterostructure. I calculated mulliken electronegativity(X) of Sc2CO2 and Bluep. From that i found Ev = X- 4.5+Eg
Ec = Ev-Eg, where Eg is the band gap. Using this i calculated the Ec and Ev of Sc2CO2 and bluep before contact. Now how can calculate Ec and Ev of both layers after contact. How much shift has happend for both of them. Can some one help on this?