This page gathers publications on phosphorus dopants in silicon, including atomistic electronic structure, STM imaging, tunneling theory, many-electron states, and computational tools relevant to dopant arrays.
This work studies multielectron configurations in phosphorus-doped silicon devices with atomistic Hartree–Fock calculations. It shows how electron–electron interaction can substantially reshape donor wave functions relative to the single-electron picture.
Keywords: silicon dopants
Main result: many-electron effects can significantly modify donor-state wave functions in P-doped silicon devices. A purely single-particle description is insufficient once realistic charging is included.
This work examines why extending STM-based position reconstruction from single dopants to dopant pairs is nontrivial. It shows that quasi-molecular donor states complicate the inverse interpretation of STM images.
Keywords: silicon dopants
Main result: STM images of coupled dopant pairs in silicon can be ambiguous because the pair ground state is not simply a combination of two isolated donor ground states. Additional physical constraints are needed for reliable position inference.
This work characterizes single-electron states of small phosphorus arrays in silicon using atomistic calculations and wave-function analysis. It connects realistic atomistic spectra with simplified hopping descriptions useful for analog quantum simulation.
Keywords: silicon dopants
Main result: phosphorus arrays in silicon exhibit hybridization patterns and tunneling amplitudes that can be mapped onto effective lattice Hamiltonians. Even compact arrays already show nontrivial multi-site coupling structure.
This work presents an updated strategy for computing Coulomb matrix elements directly on a regular grid superimposed on the underlying crystal lattice. It removes the need for an auxiliary basis transfer while retaining near-linear practical scaling.
Keywords: Coulomb integrals, silicon dopants
Main result: Coulomb matrix elements for multi-million-atom systems can be computed with O(N log N) scaling while remaining numerically consistent with direct summation. This substantially expands the feasible size of atomistic many-body calculations.
This work applies Bardeen’s tunneling framework to quantify hopping integrals between silicon dopants beyond the simplest orbital picture. It clarifies how both intraorbital and interorbital couplings emerge in realistic donor systems.
Keywords: phosphorus dopants in silicon, silicon dopants
Main result: effective hopping between silicon dopants includes important orbital structure beyond a minimal one-orbital approximation. This is directly relevant for realistic donor-array Hamiltonians.
This work analyzes how reliably scanning tunneling microscopy can be used to infer the positions of buried dopants in silicon. It identifies key uncertainty sources that must be controlled before STM imaging can serve as a robust metrology tool.
Keywords: phosphorus dopants in silicon, silicon dopants
Main result: STM-based reconstruction of buried dopant positions in silicon is more uncertain than often assumed. Tip orbital model, dangling bonds, and basis choice can all materially affect the inferred dopant coordinates.