ELECTRONIC CHARGE-DENSITY INJECTION IN SEMICONDUCTOR INTERFACIAL PROCESSES - QUANTUM-CHEMICAL PROOF OF INJECTION DYNAMICS

Quantumchemical cluster calculation of electronic charge density injec tion in semiconductor interfacial processes has been extended to OH-, K+ and H2O chemisorption on Ga- and As-sites of GaAs(110) and Ga-sites of GaAs(111A) surfaces. Evaluation in terms of hydrogen reactions poi nts to different charge transfer characteristics of reaction paths ove r OH(ad) or H(ad) intermediates. The present approach simulates on ab initio level the dynamical connexion of a local reactive process and d elocalized charge density injection in a semiconductor space charge la yer.