Doping of the hydrogen-passivated Si(100) electronic structure through carborane adsorption studied using density functional theory

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F21%3A00549123" target="_blank" >RIV/68378271:_____/21:00549123 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1039/D1CP01654G" target="_blank" >https://doi.org/10.1039/D1CP01654G</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/D1CP01654G" target="_blank" >10.1039/D1CP01654G</a>

Result language

angličtina

Original language name

Doping of the hydrogen-passivated Si(100) electronic structure through carborane adsorption studied using density functional theory

Original language description

Adsorption of molecular materials with tailored chemical properties represents a new and promising avenue to non-destructively dope silicon. Dithiocarboranes possess large permanent dipoles and readily form stable monolayers on a variety of substrates. Here we use density functional theory to investigate the doping of hydrogen-passivated Si(100) substrates through the adsorption of dithiocarborane molecules. We find that dithiocarboranes can both physisorb and chemisorb on the substrate. Chemisorbed structures arise when a S atom in the molecular linker group replaces a surface H atom. We establish the formation of these Si-molecule bonds and characterize their mechanical and thermal stability. … Our work shows that molecular adsorbates having large electrostatic dipoles are a promising strategy to non-destructively dope semiconductor substrates.

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2021

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Volume of the periodical

23

Issue of the periodical within the volume

36

Country of publishing house

GB - UNITED KINGDOM

Number of pages

9

Pages from-to

20379-20387

UT code for WoS article

000693175500001

EID of the result in the Scopus database

2-s2.0-85115875836