Related papers: Large-scale atomistic density functional theory ca…
We propose a system of real-space envelope function equations without fitting parameters for modeling the electronic spectrum and wave functions of a phosphorus donor atom embedded in silicon. The approach relies on the Burt-Foreman…
Semiconductor devices continue to press into the nanoscale regime, and new applications have emerged for which the quantum properties of dopant atoms act as the functional part of the device, underscoring the necessity to probe the quantum…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
Inspired by a recent experimental and theoretical study [Yang et al., 2017], wherein protrusions in graphene have been proposed as an effective strategy to enhance the performance of sodium ion batteries, a comprehensive study of the…
Quantum dots patterned by atomically precise placement of phosphorus donors in single crystal silicon have long spin lifetimes, advantages in addressability, large exchange tunability, and are readily available few-electron systems. To be…
Density functional theory is used to systematically study the electronic and magnetic properties of doped MoS$_2$ monolayers, where the dopants are incorporated both via S/Mo substitution or as adsorbates. Among the possible substitutional…
To explain the effect of electron density saturation at high phosphorus concentrations the model of negatively charged phosphorus clusters was compared with the experimental data. A number of negatively charged clusters incorporating a…
We present an {\it ab initio} study of the recently discovered superconductivity of boron doped diamond within the framework of a phonon-mediated pairing mechanism. The role of the dopant, in substitutional position, is unconventional in…
This work reports the measurement of electron $g$ factor anisotropy ($| \Delta g |$ = $| g_{001} - g_{1 \bar 1 0} |$) for phosphorous donor qubits in strained silicon (sSi = Si/Si$_{1-x}$Ge$_x$) environments. Multi-million-atom…
We report density functional calculations of the electronic structure and Fermi surface of the BaFe$_2$As$_2$ and LiFeAs phases including doping via the virtual crystal approximation. The results show that contrary to a rigid band picture,…
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…
The electronic properties of the layered black phosphorus (black-P) and its monolayer counterpart phosphorene are investigated by using the first-principles calculations based on the density functional theory (DFT). The room-temperature…
We investigate hyper-doping, a promising approach to introduce a high concentration of impurities into silicon beyond its solid solubility limit, for its potential applications in near-infrared plasmonics. We systematically explore the…
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…
We apply a stochastic version of an optimally tuned range-separated hybrid functional to provide insight on the electronic properties of P- and B- doped Si nanocrystals of experimentally relevant sizes. We show that we can use the…
We combine the ideas of scaling theory and universal conductance fluctuations with density-functional theory to analyze the conductance properties of doped silicon nanowires. Specifically, we study the cross-over from ballistic to diffusive…
Two dimensional materials are attracting new research for optoelectronics and spintronics due to their unique physical properties. A wide range of emerging spintronic devices are achieved from parent and doped two dimensional materials.…
In this paper we examine the effects of varying several experimental parameters in the Kane quantum computer architecture: A-gate voltage, the qubit depth below the silicon oxide barrier, and the back gate depth to explore how these…
A review of electronic properties of insulating-, boron- and phosphorus-doped diamond is given. The main goal is, to show data in a wider context, to reveal trends and limitations with respect to carrier mobilities, conductivities, p- and…
The aggressive scaling of silicon-based nanoelectronics has reached the regime where device function is affected not only by the presence of individual dopants, but more critically their position in the structure. The quantitative…