Related papers: First principles band structure of interacting pho…
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…
Using the effective mass theory and the multi-valley envelope function representation, we have developed a theoretical framework for computing the single-electron electronic structure of several phosphorus donors interacting in an arbitrary…
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…
The downscaling of silicon-based structures and proto-devices has now reached the single atom scale, representing an important milestone for the development of a silicon-based quantum computer. One especially notable platform for atomic…
The Thomas-Fermi-Dirac (TFD) approximation and an sp3d5s* tight binding method were used to calculate the electronic properties of a delta-doped phosphorus layer in silicon. This self-consistent model improves on the computational…
Because it is easily switched from insulator to metal either via chemical doping or electrical gating, silicon is at the core of modern information technology and remains a candidate platform for quantum computing. The metal-to-insulator…
Phosphorene, a single atomic layer of black phosphorus, has recently emerged as a new twodimensional (2D) material that holds promise for electronic and photonic technology. Here we experimentally demonstrate that the electronic structure…
Motivated by applications to quantum computer architectures we study the change in the exchange interaction between neighbouring phosphorus donor electrons in silicon due to the application of voltage biases to surface control electrodes.…
Density functional theory calculations have been carried out to investigate single-layer phosphorene functionalized with two kinds of organic molecules, i.e. an electrophilic molecule tetracyano-p-quinodimethane (TCNQ) as electron acceptor…
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 simulate dopant profiles for phosphorus implantation into silicon using a new model for electronic stopping power. In this model, the electronic stopping power is factorized into a globally averaged effective charge Z1*, and a local…
Boron (B)/phosphorus (P) doped single wall carbon nanotubes (B-PSWNTs) are studied by using the First- Principle method based on density function theory (DFT). Mayer bond order, band structure, electrons density and density of states are…
We have investigated the electronic structure of charged bilayer and trilayer phoshporene using first-principles, density-functional-theory calculations. We find that the effective dielectric constant for an external electric field applied…
In order to fabricate precise atomic-scale devices in silicon using a combination of scanning tunnelling microscopy (STM) and molecular beam epitaxy it is necessary to minimize the segregation/diffusion of dopant atoms during silicon…
We study within a first-principle approach the band structure, vibrational modes and electron-phonon coupling in boron, aluminum and phosphorus doped silicon in the diamond phase. Our results provide evidences that the recently discovered…
Using density functional theory (DFT) we report results for the electronic structure and vibrational dynamics of hydrogenated {\beta} reconstructed Silicon Carbide (001) (3x2) surfaces with various levels of hydrogenation. These results…
Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk…
The atomically precise placement of dopants in semiconductors using scanning tunneling microscopes has been used to create planar dopant-based devices, enabling the exploration of novel classical or quantum computing concepts, which often…
The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional…
Buried two dimensional electron gasses (2DEGs) have recently attracted considerable attention as a testing ground for both fundamental physics and quantum computation applications. Such 2DEGs can be created by phosphorus delta (\delta)…