Single-electron energy spectra of two coupled phosphorus donors in silicon

In this work, the electronic spectra of two coupled phosphorus donors in silicon has been computed using a model based on the multi-valley envelope function equations derived in the framework of the k · p pertubation technique applied around each of six equivalent conduction band minima. The 3D real-space multi-valley envelope function equations have been computed by means of the finite element methods using adaptive unstructured grid and a variational technique to compute corrections caused by the valley-orbit coupling. Obtained results evidence an interplay between the valley-orbit coupling and electronic coupling of two couped donors. © 2016 IEEE.