Scaling Theory Put into Practice: First-Principles Modeling of Transport in Doped Silicon Nanowires

Scaling theory put into practice: first-principles modeling of transport in doped silicon nanowires.

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 crossover from ballistic to diffusive transport in boron or phosphorus doped Si nanowires by computing the mean free path, sample-averaged conductance G, and sample-to-sample variations std(G) as...

Strategic philanthropy: principles put into practice.

Interaction of nucleobases with silicon nanowires: A first-principles study

The interaction between the nucleic acid bases – adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U) – and a hydrogen-passivated silicon nanowire (SiNW) is investigated within the framework of density functional theory. The calculated binding energy of the nucleic acid bases with the SiNW shows the order: G > A C T U. This suggests that the interaction strength of a hydrogen pass...

Mechanics of Silicon Nanowires: Size-Dependent Elasticity From First Principles

We review our recent work on the mechanics of silicon nanowires based on first-principles density functional theory (DFT) calculations. We focus especially on the size dependence of the Young’s modulus, but also comment on the size dependence of the residual stress and the equilibrium length of the hydrogen-passivated Si nanowires. We compare these results to prior results from classical molecu...

First-principles modeling of electron transport.

The dimensions of electronic devices are rapidly decreasing and there is a need for a new generation of modeling tools that can accurately calculate the electrical properties of devices where atomic scale details and quantum effects are important. A promising framework for such calculations is density functional theory within the non-equilibrium Green's function formalism (NEGF-DFT). In this pa...