title: Phosphorus δ-doped silicon: mixed-atom pseudopotentials and dopant disorder effects.
abstract: Within a full density functional theory framework we calculate the band structure and doping potential for phosphorus δ-doped silicon. We compare two different representations of the dopant plane; pseudo-atoms in which the nuclear charge is fractional between silicon and phosphorus, and explicit arrangements employing distinct silicon and phosphorus atoms. While the pseudo-atom approach offers several computational advantages, the explicit model calculations differ in a number of key points, including the valley splitting, the Fermi level and the width of the doping potential. These findings have implications for parameters used in device modelling.
authors.affiliation: Nanochemistry Research Institute, Curtin University, Perth, WA, Australia. d.carter@curtin.edu.au
authors.forename: Damien J
authors.initials: DJ
authors.lastname: Carter
authors.forename: Nigel A
authors.initials: NA
authors.lastname: Marks
authors.forename: Oliver
authors.initials: O
authors.lastname: Warschkow
authors.forename: David R
authors.initials: DR
authors.lastname: McKenzie