Microscopic structure of DX centers of column III and VII impurities in CdTe

Abstract

The microscopic structures and binding energies of DX centers for column III and VII impurities in CdTe are determined through first-principles total energy calculations. The ionic displacements leading to DX formation for column VII impurities in II-VI semiconductors are found to be different than those for corresponding column VI impurities in III-V semiconductors. Three distinct types of structures with DX-like properties are found for column VII donors. The relative stability of these structures is impurity and pressure dependent.