An investigation was made of the atomic structure, band-gap and electrostatic potential at the (112)[110] twin grain-boundary of CuInSe2. Aberration-corrected scanning transmission electron microscopy and first-principles hybrid-functional calculations were used. It was found that the formation energies of twin grain-boundaries were very small: 30 to 150mJ/m2. The local coordination of Se at the grain boundary was a primary factor affecting the grain-boundary energy, band-gap and electrostatic potential at the grain boundary.

The Atomic Structure, Band Gap, and Electrostatic Potential at the (112)[110] Twin Grain Boundary of CuInSe2. H.Yamaguchi, H.Hiramatsu, H.Hosono, T.Mizoguchi: Applied Physics Letters, 2014, 104[15], 153904