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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Svazek periodika

23

Číslo periodika v rámci svazku

36

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

20379-20387

Kód UT WoS článku

000693175500001

EID výsledku v databázi Scopus

2-s2.0-85115875836