Open AccessThe Atomic Structure of the Se-Passivated CuInSe2
Author(s) -
Yu Guo,
Zhenni He,
Yang Wang,
Rui Yang,
Junling Wang,
JunChao Ran
Publication year - 2021
Publication title -
iop conference series. earth and environmental science
Language(s) - English
Resource type - Journals
eISSN - 1755-1307
pISSN - 1755-1315
DOI - 10.1088/1755-1315/714/3/032051
Subject(s) - overlayer , selenium , surface structure , passivation , layer (electronics) , surface (topology) , chemistry , surface layer , crystallography , materials science , nanotechnology , metallurgy , geometry , mathematics
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.