BAND-GAP ENGINEERING BY III-V INFILL IN SODALITE

We study the structure of III-V clusters in sodalite by ab initio mole cular dynamics (Car-Parrinello) and find strong bonding of the group I II atoms to the oxygens of the cage with loss of tetrahedral order. Th e clusters introduce optically active states in the zeolite energy gap and turn it into a semiconductor with energy gap determined by its ch emical nature rather than by quantum confinement. Within the local den sity approximation we find values of approximate to 0.4 and approximat e to 1.9 eV for InAs and GaN clusters of the same size. We suggest tha t the growth of selected compounds in zeolite may lead to wide gap sem iconductors for blue light emitting devices.