Structural studies of phosphorus induced dimers on Si(001)

In this work, we studied the adsorption behavior of deposited Si atoms along with their diffusion and other dynamic processes on a Pb monolayer-covered Si(111) surface from 125-230 K using a variable-temperature scanning tunneling microscope (STM). The Pb-covered Si(111) surface form a low-symmetry row-like structure in this temperature range and the Si atoms bind favorably to two specific on-top sites (T1A and T1B) on the trimer row after deposition at the sample temperature...

High-density structures of sub-surface phosphorus dopants in silicon continue to garner interest as a silicon-based quantum computer platform, however, a much-needed confirmation of their dopant arrangement has been lacking. In this work, we take advantage of the chemical specificity of X-ray photoelectron diffraction to obtain the precise structural configuration of P dopants in sub-surface Si:P $\delta$-layers. The growth of $\delta$-layer systems with different levels of d...

Recent low-temperature scanning tunneling experiments have challenged the generally accepted picture of buckled silicon dimers as the ground state reconstruction of the Si(100) surface. Together with the symmetric dimer model of the surface suggested by quantum chemistry calculations on small clusters, these findings question our general understanding of electronic correlations at surfaces and its proper description within density functional theory. We present quantum Monte C...

Possibility for the formation of stable Al atomic wire on the Si(211) surface is investigated using density functional theory based total energy calculations. The stable adsorption sites and the surface structures at various sub-monolayer coverages of Al are presented. It is found that the most stable and natural surface structures around one monolayer coverage is either $1\times5$ or $1\times6$ which agrees with experimental observations. More significantly, our study reveal...

The quest to build a quantum computer has been inspired by the recognition of the formidable computational power such a device could offer. In particular silicon-based proposals, using the nuclear or electron spin of dopants as qubits, are attractive due to the long spin relaxation times involved, their scalability, and the ease of integration with existing silicon technology. Fabrication of such devices however requires atomic scale manipulation - an immense technological ch...

We demonstrate the controlled incorporation of P dopant atoms in Si (001) presenting a new path toward the creation of atomic-scale electronic devices. We present a detailed study of the interaction of PH3 with Si (001) and show that it is possible to thermally incorporate P atoms into Si (001) below the H desorption temperature. Control over the precise spatial location at which P atoms are incorporated was achieved using STM H-lithography. We demonstrate the positioning of ...

Spin qubits have attracted tremendous attention in the effort of building quantum computers over the years. Natural atomic scale candidates are group-V dopants in silicon, not only showing ultra-long lifetimes but also being compatible with current semiconductor technology. Nevertheless, bulk dopants are difficult to move with atomic precision, impeding the realization of desired structures for quantum computing. A solution is to place the atom on the surface which opens poss...

We perform ab initio plane wave supercell density functional calculations on three candidate models of the (3 x 2) reconstruction of the beta-SiC(001) surface. We find that the two-adlayer asymmetric-dimer model (TAADM) is unambiguously favored for all reasonable values of Si chemical potential. We then use structures derived from the TAADM parent to model the silicon lines that are observed when the (3 x 2) reconstruction is annealed (the (n x 2) series of reconstructions), ...

Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these devices. We present atomistic calculations and a detailed analysis of many-electron states in a single phosphorus atom and selected phosphorus dimers in silicon. Our self-consistent method involves atomistic calculations of the electron energie...

The incorporation of phosphorus in silicon is studied by analyzing phosphorus delta-doped layers using a combination of scanning tunneling microscopy, secondary ion mass spectrometry and Hall effect measurements. The samples are prepared by phosphine saturation dosing of a Si(100) surface at room temperature, a critical annealing step to incorporate phosphorus atoms, and subsequent epitaxial silicon overgrowth. We observe minimal dopant segregation (5 nm), complete electrical...