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Published online by Cambridge University Press: 26 February 2011
A microscopic many-electron model is utilized to calculate the self-consistent one-electron potential in the vicinity of a metal-semiconductor or semiconductor-semiconductor interface. The boundary conditions ensuring thermal, mechanical and electron-transfer equilibrium are imposed explicitly. Numerical calculations predict the validity of Schottky's phenomenological boundary condition for metal-semiconductor contacts and the applicability of the electron affinity rule for semiconductor heterojunctions. The occurrence of interfacial atomic rearrangements and/or chemical reactions is incorporated into the model via the inclusion of charge centers near the interface.