MICROSCOPIC STRUCTURE OF DX-CENTERS OF COLUMN-III AND COLUMN-VII IMPURITIES IN CDTE

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.© 1995 American Institute of Physics.