Abstract
A singly ionized two-donor molecule in silicon is an interesting test-bed systemfor implementing a quantum bit using charge degrees of freedom at the atomiclimit of device fabrication. The operating principles of such a device are based onwavefunction symmetries defined by charge localizations and energy gaps in thespectrum. The Stark-shifted electronic structure of a two-donor phosphorus moleculeis investigated using a multi-million-atom tight-binding framework. The effectsof surface (S) and barrier (B) gates are analyzed for various voltage regimes.It is found that gate control is smooth for any donor separation, although atcertain donor orientations the S and B gates may alter in functionality. Effectssuch as interface ionization, saturation of the lowest energy gap, and sensitivityto donor and gate placements are also investigated. Excited molecular states ofP2 + are found to impose limits on the allowed donor separations and operating gate voltages forcoherent operation. This work therefore outlines and analyzes the various issues thatare of importance in the design and control of such donor molecular systems.
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