Structure and effects of double-positioning twin boundaries in CdTe

Using the combination of high-resolution transmission electron microscopy, first-principles density-functional total-energy calculations, and image simulations, we studied the atomic structure and effects of double-positioning twin boundaries in CdTe. The structure for the double-positioning twin boundaries is found to contain more Te dangling bonds than Cd dangling bonds. The two sides of the boundaries have the same polarities. The structure produces energy states in the band gap that are detrimental to the electronic properties of CdTe. (C) 2003 American Institute of Physics.