The Atomic Structure of the Se-Passivated CuInSe2

Through the first-principles calculations, we studied the atomic structure of Se-passivated CuInSe 2 . It is revealed that, the CuInSe 2 can be passivated by selenium, under Se-rich condition, the structures with a full Se layer plus dimerized Se adatoms are favored. The formation energy of Se-terminated surface and the surface with Se overlayer are different, the formation energy of the surface with Se overlayer is more lower than the pure Se-terminated surface, that is to say, the surface with Se overlayer is more stable. On the other hand, the atomic structure of the Se-passivated CuInSe 2 are also different from the atomic structure of the pure Se-terminated surface. Studying the structure of the Se-passivated CuInSe 2 is very helpful for the high-efficiency solar cells.