Electrostatic potentials at Cu(In,Ga)Se2 grain boundaries: experiment and simulations.

In the present Letter, we report on a combined ab initio density functional theory calculation, multislice simulation, and electron holography study, performed on a Σ9 grain boundary (GB) in a CuGaSe2 bicrystal, which exhibits a lower symmetry compared with highly symmetric Σ3 GBs. We find an electrostatic potential well at the Σ9 GB of 0.8 V in depth and 1.3 nm in width, which in comparison with results from Σ3 and random GBs exhibits the trend of increasing potential-well depths with lower symmetry. The presence of this potential well at the Σ9 GB can be explained conclusively by a reduced density of atoms at the GB. Considering experimental limitations in resolution, we demonstrate quantitative agreement of experiment and theory.