Electronic and optical properties of C60/Ti2CT2 and C60/Ti3C2T2 (T = F, OH, or O) Heterostructures

Here, we have used a set of first-principles calculations to investigate the electronic and optical properties of C60 molecules adsorbed on monolayers of pristine Ti2C and Ti3C2 and functionalized Ti2CT2 and Ti3C2T2 with T = F, OH, or O. The nature of the Schottky or Ohmic contact of C60 on Ti2CT2 and Ti3C2T2 depends mainly on the work function of the monolayer relative to C60. Thus, the heterostructure of C60 on the O (OH) terminated Ti2C and Ti3C2 with ultrahigh (ultralow) work functions yields Ohmic contacts. Except for C60/Ti2CO2 which has an indirect bandgap, all other systems are metallic. Regarding the semiconducting nature of C60, all the constructed heterostructures exhibit good light absorption in the visible region irrespective of being metallic or semiconducting.