First-principles total energy calculations revealed a number of (112) and (¯1¯1¯2) surface structures which were stable at different atomic chemical potentials. All of the stable structures were charge-compensated; either by cation-on-cation antisites, cation vacancies, Se adatoms or Se ad-dimers. This offered the possibility of tailoring CuInSe2/Cu(In1-xGax)Se2 material properties via surface control during growth. An experimentally observed anomalous spontaneous decomposition of the (220)/(204) surfaces into (112) and (¯1¯1¯2) was also explained by calculating the surface energies.

Reconstruction and Energetics of the Polar (112) and (¯1¯1¯2) versus the Non-Polar (220) Surfaces of CuInSe2. S.B.Zhang, S.H.Wei: Physical Review B, 2002, 65[8], 081402 (4pp)