Related papers: Large-scale atomistic density functional theory ca…
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…
Control of dopants in silicon remains the most important approach to tailoring the properties of electronic materials for integrated circuits, with Group V impurities the most important n-type dopants. At the same time, silicon is finding…
Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements. We find…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic…
We calculate the electronic wave-function for a phosphorus donor in silicon by numerical diagonalisation of the donor Hamiltonian in the basis of the pure crystal Bloch functions. The Hamiltonian is calculated at discrete points localised…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
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…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
Density functional theory calculations are performed on phosphorene quantum dots having different shapes and edge terminations to investigate their structure stability, electronic properties, and gas sensing ability. All the selected…
Single spin qubits based on phosphorus donors in silicon are a promising candidate for a large-scale quantum computer. Despite long coherence times, achieving uniform magnetic control remains a hurdle for scale-up due to challenges in…
Randomly-doped silicon has many competitive advantages for quantum computation; not only is it fast to fabricate but it could naturally contain high numbers of qubits and logic gates as a function of doping densities. We determine the…
We consider the electronic transport properties of phosphorus (P) doped silicon nanowires (SiNWs). By combining ab initio density functional theory (DFT) calculations with a recursive Green's function method, we calculate the conductance…
We have used density functional theory to study the energetics and electronic structure of aluminium dopants in crystalline silicon. We present data regarding the atomic and electronic structure and properties of pairs of substitutional…
Starting from the rigorous quantum-field-theory formalism we derive a formula for the screened conductivity designed to study the coupling of light with elementary electron excitations and the ensuing electromagnatic modes in…
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,…
Dopants in crystalline silicon such as phosphorus (Si:P) have electronic and nuclear spins with exceptionally long coherence times making them promising platforms for quantum computing and quantum sensing. The demonstration of single-spin…
Silicon can be heavily doped with phosphorus in a single atomic layer (a $\delta$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope…
We study sub-surface arsenic dopants in a hydrogen terminated Si(001) sample at 77 K, using scanning tunnelling microscopy and spectroscopy. We observe a number of different dopant related features that fall into two classes, which we call…