Atomic Structure of Twin Boundaries in CdTe

Using the combination of high-resolution transmission electron microscopy, first-principles density-functional total energy calculations, and image simulations, we determined the atomic structure of lamellar twin and double-positioning twin boundaries in CdTe. We find that the structure of lamellar twin boundaries has no dangling bonds or wrong bonds; thus, it results in negligible effects on the electronic properties. The structure of double-positioning twin boundaries, however, contain both Cd and Te dangling bonds, and therefore produce energy states in the bandgap that are detrimental to the electronic properties of CdTe.