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More than 200 low-lying and moderately high-lying doubly excited states ( 1

Recent reports in the literature indicate that the introduction of an interfacial oxide layer in a Schottky barrier can greatly increase the photovoltaic conversion efficiency of such devices. We propose an explanation for the operation of such solar cells based on the concept that they are minority-carrier nonequilibrium MIS tunnel diodes. Calculations of efficiency as a function of insulator thickness, substrate carrier concentration, surfaces states, and oxide charge are presented. These indicate that a maximum theoretical efficiency of 21% is possible under AM2 illumination for high substrate doping and low interface defect density.

We explain by quantal density functional theory the physics of mapping from any bound nondegenerate excited state of Schrödinger theory to an S system of noninteracting fermions with equivalent density and energy. The S system may be in a ground or excited state. In either case, the highest occupied eigenvalue is the negative of the ionization potential. We demonstrate this physics with examples. The theory further provides a new framework for calculations of atomic excited states including multiplet structure.

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