English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The electronic properties of pure and As-doped Si nanowires with radii up to9.53 nm are studied using large scale density functional theory (DFT)calculations. We show that, for the undoped nanowires, the DFT bandgap reduceswith increasing diameter and converges to its bulk value, a trend in agreementwith experimental data. Moreover, we show that the atoms closest to the surfaceof the nanowire contribute less to the states near the band edges, whencompared with atoms close to the centre; this is shown to be due to differencesin Si-Si atomic distances, as well as surface passivation effects. Whenconsidering As-doped Si nanowires we show that dopant placement within thenanowire plays an important role in deciding electronic properties. We showthat a low velocity band is introduced by As doping, in the gap, but close tothe conduction band edge. The dopant location affects the curvature of thisband, with the curvature reducing when the dopant is placed closer to thecenter. We also show that asymmetry of dopant location with the nanowire leadsto splitting of the valence band edge.

DFT study of undoped and As-doped Si nanowires approaching the bulk limit