Ab initio calculation of energy levels for phosphorus donors in silicon
JS Smith, A Budi, MC Per, N Vogt, DW Drumm, LCL Hollenberg, JH Cole, SP Russo
SCIENTIFIC REPORTS | NATURE PUBLISHING GROUP | Published : 2017
The s manifold energy levels for phosphorus donors in silicon are important input parameters for the design and modeling of electronic devices on the nanoscale. In this paper we calculate these energy levels from first principles using density functional theory. The wavefunction of the donor electron's ground state is found to have a form that is similar to an atomic s orbital, with an effective Bohr radius of 1.8 nm. The corresponding binding energy of this state is found to be 41 meV, which is in good agreement with the currently accepted value of 45.59 meV. We also calculate the energies of the excited 1s(T 2) and 1s(E) states, finding them to be 32 and 31 meV respectively.
Related Projects (1)
Awarded by Australian Government through the Australian Research Council (ARC)
Awarded by ARC Centre of Excellence in Exciton Science
Awarded by ARC Centre of Excellence for Nanoscale BioPhotonics
This work was supported by the Australian Government through the Australian Research Council (ARC) under the Discovery scheme (project number DP140100375). It was also supported by computational resources provided by the Australian Government through the National Computational Infrastructure National Facility and the Pawsey Supercomputer Centre. S.P.R. and J.H.C. acknowledge the support of the ARC Centre of Excellence in Exciton Science (CE170100026). D.W.D. acknowledges the support of the ARC Centre of Excellence for Nanoscale BioPhotonics (CE140100003).