相关论文: Electronic properties of delta-doped phosphorus la…

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…

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…

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…

Phosphorus (P) in germanium (Ge) delta-doped layers are fabricated in ultra-high vacuum by adsorption of phosphine molecules onto an atomically flat clean Ge(001) surface followed by thermal incorporation of P into the lattice and epitaxial…

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…

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)…

We present a computationally efficient framework for predicting the excited-state properties of thermally activated delayed fluorescence (TADF) emitters, integrating extended tight-binding (\xtb), simplified Tamm-Dancoff approximation…

We report on our results for the characterization of Si:P delta-layers grown by low temperature molecular beam epitaxy. Our data shows that the effective thickness of a delta-layer can be obtained through a weak localization analysis of…

Controlling a thickness dependence of electronic properties for two-dimensional (2d) materials is among primary goals for their large-scale applications. Herein, employing a first-principles computational approach, we predict that Si…

We present density functional theory calculations of phosphorus dopants in bulk silicon and of several properties relating to their use as spin qubits for quantum computation. Rather than a mixed pseudopotential or a Heitler-London…

We investigate the electronic and optical properties of monolayer and stacking dependent bilayer blue phosphorus in the framework of density functional theory (DFT) and tight-binding approximations. We extract the hopping parameters of TB…

A highly phosphrous delta-doped Si device is modeled with a quantum well with periodic boundary conditions and the semi-empirical spds* tight-binding band model. Its temperature-dependent electronic properties are studied. To account for…

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…

Two-dimensional dopant layers ($\delta$-layers) in semiconductors provide the high-mobility electron liquids (2DELs) needed for nanoscale quantum-electronic devices. Key parameters such as carrier densities, effective masses, and…

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…

We study the optical properties of hydrogen passivated silicon, germanium and mixed Ge/Si core/shell quantum dots (QDs) using high accuracy Density Functional Theory (DFT) and time-dependent DFT (TDFT). We employ the hybrid DFT functional…

Based on extensive first principle calculations, we explore the thickness dependent effective di- electric constant and slab polarizability of few layer black phosphorene. We find that the dielectric constant in ultra-thin phosphorene is…

Electrodes in close proximity to an active area of a device are required for sufficient electrical control. The integration of such electrodes into optical devices can be challenging since low optical losses must be retained to realise high…

In this work we use first-principles density-functional theory (DFT) calculations combined with the maximally localized Wannier function tight binding Hamiltonian (MLWF-TB) and Bethe-Salpeter equation (BSE) formalism to investigate…

Recently rediscovered black phosphorus is a layered semiconductor with promising electronic and photonic properties. Dynamic control of its bandgap can enable novel device applications and allow for the exploration of new physical…